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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:54 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002472

Secondary Accession Numbers

HMDB02472

Metabolite Identification

Common Name

(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid

Description

b-D-GlucopyranosIduronic acid, (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl is found in the urine of leprosy patients. It is red in color similar to clofazimine. It is considered more polar than the parent drug. It is formed by hydrolytic deamination followed by glucuronidation.(PMID: 6120809 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303262014162D          

 49 53  0  0  1  0            999 V2000
    7.3658   -6.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0803   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7948   -6.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0803   -6.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2237   -6.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5092   -6.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9382   -6.4398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9382   -5.6148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2237   -5.2023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5092   -5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228   -6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077   -6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228   -5.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546   -4.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103   -7.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369   -5.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826   -7.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -8.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3658   -9.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9368   -9.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658  -10.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9368  -10.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6513  -10.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224  -10.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803  -10.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -8.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079  -10.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -4.5752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7847   -4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0397   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466   -3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4257   -3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1016   -2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3986   -4.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9086   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1635   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115   -1.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
 13 25  1  6  0  0  0
  2 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 30 34  1  1  0  0  0
 28 35  1  6  0  0  0
 32 36  1  6  0  0  0
 37 33  1  0  0  0  0
 38 33  2  0  0  0  0
 39 17  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 39 43  1  6  0  0  0
 44 42  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
M  END

HMDB0002472
     RDKit          3D
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D...
 96100  0  0  0  0  0  0  0  0999 V2000
    4.9858   -1.5576   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -0.0881   -1.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1995    0.1789   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.2011   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    0.1345    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147    0.6384    1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -0.1341    0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    0.1612    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6706   -0.6034    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.3628    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -0.4373    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.4020   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.9241   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.4873   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.2458   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2944    1.1951   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1293   -0.2081   -0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8509   -1.2428   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.6706   -1.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2483   -1.6856   -2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.4511   -1.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7700    1.3624   -2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.5097   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8732   -1.3994   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -1.2717    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.9215    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.4834    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5354   -0.0615    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -0.8413    0.4651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4571   -0.0286   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454   -0.5089   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4840    0.1877   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7038   -0.1064   -1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536    1.1491   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3989   -0.2482    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6910   -0.7975    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -0.7792    2.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1514    0.2287    3.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -1.4978    1.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5846   -2.8545    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    0.6554   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.7784   -0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8697    1.8687    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.1861    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1953    1.9800    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.7368   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -2.0888   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.0725   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.4966   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.4179    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554    1.2692    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -1.2224   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    0.4398   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   -0.5506   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215   -0.0426    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048    1.2539    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -0.1541    3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.0588    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.0401    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    2.4480   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    3.1297    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    3.1541   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.7572    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.3739   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.1264    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -1.6136    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.0941   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.2164   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -1.8160   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    0.6520   -3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.8608   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.9867   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.0827   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.4607   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.3981   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.3798    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -1.0930    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8571    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.2012    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -1.3592   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -1.6364   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432   -1.6239   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9764    1.5507   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    0.8566    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030   -0.1326    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -1.5237    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750   -0.0204    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -1.5311    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1273   -3.0955    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    1.6160   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.5282   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    1.1364   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.7943    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    1.6954    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.2097   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.6436    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  9 10  2  0
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 21 22  1  6
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  2 49  1  6
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 35 84  1  1
 36 85  1  0
 37 86  1  1
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 44 95  1  6
 45 96  1  0
M  END


  Mrv1652303262014162D          

 49 53  0  0  1  0            999 V2000
    7.3658   -6.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0803   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7948   -6.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0803   -6.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -8.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2237   -6.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5092   -6.4398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9382   -6.4398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9382   -5.6148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2237   -5.2023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5092   -5.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228   -6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077   -6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228   -5.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546   -4.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103   -7.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369   -5.9998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826   -7.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -8.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3658   -9.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9368   -9.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658  -10.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9368  -10.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6513  -10.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224  -10.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803  -10.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -8.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079  -10.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9777   -4.5752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7847   -4.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0397   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466   -3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4257   -3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1016   -2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3986   -4.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9086   -2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1635   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9705   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115   -1.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
 10 19  1  6  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
 13 25  1  6  0  0  0
  2 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 30 34  1  1  0  0  0
 28 35  1  6  0  0  0
 32 36  1  6  0  0  0
 37 33  1  0  0  0  0
 38 33  2  0  0  0  0
 39 17  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 39 43  1  6  0  0  0
 44 42  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002472

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17?,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
BWWWIHHYPYDOJQ-BSGVGGAOSA-N

> <FORMULA>
C32H51NO12

> <MOLECULAR_WEIGHT>
641.7468

> <EXACT_MASS>
641.341126101

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.73161977488866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.07334989066666703

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9477196211446253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.292879777573289

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3964454686803468

> <JCHEM_POLAR_SURFACE_AREA>
223.30999999999997

> <JCHEM_REFRACTIVITY>
155.87350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002472
     RDKit          3D
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D...
 96100  0  0  0  0  0  0  0  0999 V2000
    4.9858   -1.5576   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -0.0881   -1.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1995    0.1789   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.2011   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    0.1345    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147    0.6384    1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -0.1341    0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    0.1612    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6706   -0.6034    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.3628    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -0.4373    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.4020   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.9241   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.4873   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.2458   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2944    1.1951   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1293   -0.2081   -0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8509   -1.2428   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.6706   -1.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2483   -1.6856   -2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.4511   -1.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7700    1.3624   -2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.5097   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8732   -1.3994   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -1.2717    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.9215    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.4834    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5354   -0.0615    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -0.8413    0.4651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4571   -0.0286   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454   -0.5089   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4840    0.1877   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7038   -0.1064   -1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536    1.1491   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3989   -0.2482    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6910   -0.7975    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -0.7792    2.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1514    0.2287    3.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -1.4978    1.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5846   -2.8545    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    0.6554   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.7784   -0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8697    1.8687    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.1861    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1953    1.9800    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.7368   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -2.0888   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.0725   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.4966   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.4179    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554    1.2692    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -1.2224   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    0.4398   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   -0.5506   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215   -0.0426    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048    1.2539    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -0.1541    3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.0588    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.0401    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    2.4480   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    3.1297    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    3.1541   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.7572    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.3739   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.1264    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -1.6136    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.0941   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.2164   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -1.8160   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    0.6520   -3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.8608   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.9867   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.0827   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.4607   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.3981   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.3798    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -1.0930    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8571    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.2012    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -1.3592   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -1.6364   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432   -1.6239   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9764    1.5507   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    0.8566    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030   -0.1326    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -1.5237    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750   -0.0204    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -1.5311    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1273   -3.0955    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    1.6160   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.5282   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    1.1364   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.7943    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    1.6954    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.2097   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.6436    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 17 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 21 12  1  0
 42 23  1  0
 21 15  1  0
 39 29  1  0
 44 16  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  1
 16 64  1  6
 17 65  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  6
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 29 81  1  6
 31 82  1  6
 34 83  1  0
 35 84  1  1
 36 85  1  0
 37 86  1  1
 38 87  1  0
 39 88  1  1
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 44 95  1  6
 45 96  1  0
M  END

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0      13.749 -12.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.749 -14.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.083 -15.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.417 -14.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.417 -12.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.083 -12.021   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.751 -15.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.084 -14.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.084 -12.791   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.751 -12.021   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.418 -12.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.418 -10.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.084  -9.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.751 -10.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.883 -12.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.788 -11.251   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.883 -10.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.635  -9.017   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      17.753 -13.407   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      16.417 -11.251   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      19.109 -11.200   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      20.688 -13.537   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      20.418 -15.101   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      16.417 -15.614   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      19.083  -8.424   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.416 -15.101   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.416 -16.641   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.749 -17.411   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.082 -17.411   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.749 -18.951   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.082 -18.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.416 -19.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.748 -19.721   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.083 -19.721   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.083 -16.641   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.416 -21.261   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.415 -18.951   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.748 -21.261   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      22.358  -8.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.865  -8.220   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.341  -6.756   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.847  -6.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.328  -7.396   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      26.323  -4.971   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      26.877  -7.580   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      27.829  -4.651   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.305  -3.186   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      29.812  -2.866   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      27.275  -2.042   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   24                                             
CONECT    5    4    6   10   20                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11   21                                             
CONECT   10    9    5   14   19                                             
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   18                                             
CONECT   13   12   14   25                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   39                                                  
CONECT   18   12                                                            
CONECT   19   10                                                            
CONECT   20    5                                                            
CONECT   21    9                                                            
CONECT   22   11                                                            
CONECT   23    8                                                            
CONECT   24    4                                                            
CONECT   25   13                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30   35                                                  
CONECT   29   27   31                                                       
CONECT   30   28   32   34                                                  
CONECT   31   29   32   33                                                  
CONECT   32   30   31   36                                                  
CONECT   33   31   37   38                                                  
CONECT   34   30                                                            
CONECT   35   28                                                            
CONECT   36   32                                                            
CONECT   37   33                                                            
CONECT   38   33                                                            
CONECT   39   17   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   44   45                                                  
CONECT   43   39                                                            
CONECT   44   42   46                                                       
CONECT   45   42                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0002472
HETATM    1  C1  UNL     1       4.986  -1.558  -1.348  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.052  -0.088  -1.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.200   0.179  -0.119  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.533  -0.201  -0.630  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.544   0.134   0.434  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.215   0.638   1.531  1.00  0.00           O  
HETATM    7  N1  UNL     1       9.895  -0.134   0.170  1.00  0.00           N  
HETATM    8  C6  UNL     1      10.927   0.161   1.146  1.00  0.00           C  
HETATM    9  C7  UNL     1      10.671  -0.603   2.400  1.00  0.00           C  
HETATM   10  O2  UNL     1       9.683  -1.363   2.503  1.00  0.00           O  
HETATM   11  O3  UNL     1      11.574  -0.437   3.448  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.764   0.402  -0.516  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.884   1.924  -0.177  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.484   2.487  -0.314  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.710   1.246  -0.306  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.294   1.195  -0.634  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.129  -0.208  -0.140  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.851  -1.243  -0.637  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.743  -0.671  -1.739  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.248  -1.686  -2.496  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.567   0.451  -1.342  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.770   1.362  -2.567  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.561  -0.510  -0.337  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.873  -1.399  -1.523  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.055  -1.272   0.885  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.425  -0.921   1.326  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.352  -0.483   0.240  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.535  -0.061   0.844  1.00  0.00           O  
HETATM   29  C23 UNL     1      -6.605  -0.841   0.465  1.00  0.00           C  
HETATM   30  O6  UNL     1      -7.457  -0.029  -0.284  1.00  0.00           O  
HETATM   31  C24 UNL     1      -8.745  -0.509  -0.343  1.00  0.00           C  
HETATM   32  C25 UNL     1      -9.484   0.188  -1.416  1.00  0.00           C  
HETATM   33  O7  UNL     1     -10.704  -0.106  -1.642  1.00  0.00           O  
HETATM   34  O8  UNL     1      -8.854   1.149  -2.166  1.00  0.00           O  
HETATM   35  C26 UNL     1      -9.399  -0.248   1.009  1.00  0.00           C  
HETATM   36  O9  UNL     1     -10.691  -0.798   1.032  1.00  0.00           O  
HETATM   37  C27 UNL     1      -8.522  -0.779   2.095  1.00  0.00           C  
HETATM   38  O10 UNL     1      -8.151   0.229   3.001  1.00  0.00           O  
HETATM   39  C28 UNL     1      -7.304  -1.498   1.617  1.00  0.00           C  
HETATM   40  O11 UNL     1      -7.585  -2.855   1.343  1.00  0.00           O  
HETATM   41  C29 UNL     1      -3.790   0.655  -0.567  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.310   0.778  -0.548  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.870   1.869   0.398  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.416   2.186   0.310  1.00  0.00           C  
HETATM   45  O12 UNL     1       0.195   1.980   1.562  1.00  0.00           O  
HETATM   46  H1  UNL     1       4.914  -1.737  -2.429  1.00  0.00           H  
HETATM   47  H2  UNL     1       5.916  -2.089  -0.936  1.00  0.00           H  
HETATM   48  H3  UNL     1       4.190  -2.073  -0.744  1.00  0.00           H  
HETATM   49  H4  UNL     1       5.318   0.497  -1.998  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.977  -0.418   0.814  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.255   1.269   0.160  1.00  0.00           H  
HETATM   52  H7  UNL     1       7.714  -1.222  -0.926  1.00  0.00           H  
HETATM   53  H8  UNL     1       7.762   0.440  -1.521  1.00  0.00           H  
HETATM   54  H9  UNL     1      10.187  -0.551  -0.730  1.00  0.00           H  
HETATM   55  H10 UNL     1      11.922  -0.043   0.739  1.00  0.00           H  
HETATM   56  H11 UNL     1      10.805   1.254   1.404  1.00  0.00           H  
HETATM   57  H12 UNL     1      12.535  -0.154   3.251  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.541  -0.059   0.467  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.221   2.040   0.879  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.542   2.448  -0.849  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.270   3.130   0.587  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.377   3.154  -1.175  1.00  0.00           H  
HETATM   63  H18 UNL     1       1.897   0.757   0.697  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.014   1.374  -1.669  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.063  -0.126   0.967  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.541  -1.614   0.148  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.294  -2.094  -1.030  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.942  -0.216  -2.438  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.883  -1.816  -3.388  1.00  0.00           H  
HETATM   70  H25 UNL     1       2.798   0.652  -3.450  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.731   1.861  -2.581  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.882   1.987  -2.759  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.843  -1.083  -1.996  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.044  -2.461  -1.221  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.130  -1.398  -2.312  1.00  0.00           H  
HETATM   76  H31 UNL     1      -1.961  -2.380   0.687  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.362  -1.093   1.753  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.879  -1.857   1.771  1.00  0.00           H  
HETATM   79  H34 UNL     1      -3.431  -0.201   2.197  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.607  -1.359  -0.397  1.00  0.00           H  
HETATM   81  H36 UNL     1      -6.254  -1.636  -0.247  1.00  0.00           H  
HETATM   82  H37 UNL     1      -8.743  -1.624  -0.505  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.976   1.551  -1.856  1.00  0.00           H  
HETATM   84  H39 UNL     1      -9.462   0.857   1.112  1.00  0.00           H  
HETATM   85  H40 UNL     1     -11.303  -0.133   0.618  1.00  0.00           H  
HETATM   86  H41 UNL     1      -9.128  -1.524   2.685  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.275  -0.020   3.387  1.00  0.00           H  
HETATM   88  H43 UNL     1      -6.581  -1.531   2.483  1.00  0.00           H  
HETATM   89  H44 UNL     1      -7.127  -3.096   0.508  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.243   1.616  -0.208  1.00  0.00           H  
HETATM   91  H46 UNL     1      -4.192   0.528  -1.612  1.00  0.00           H  
HETATM   92  H47 UNL     1      -2.006   1.136  -1.578  1.00  0.00           H  
HETATM   93  H48 UNL     1      -2.427   2.794   0.072  1.00  0.00           H  
HETATM   94  H49 UNL     1      -2.170   1.695   1.444  1.00  0.00           H  
HETATM   95  H50 UNL     1      -0.188   3.210  -0.036  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.126   2.644   2.212  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   12   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6    6    7
CONECT    7    8   54
CONECT    8    9   55   56
CONECT    9   10   10   11
CONECT   11   57
CONECT   12   13   21   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   21   63
CONECT   16   17   44   64
CONECT   17   18   23   65
CONECT   18   19   66   67
CONECT   19   20   21   68
CONECT   20   69
CONECT   21   22
CONECT   22   70   71   72
CONECT   23   24   25   42
CONECT   24   73   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   41   80
CONECT   28   29
CONECT   29   30   39   81
CONECT   30   31
CONECT   31   32   35   82
CONECT   32   33   33   34
CONECT   34   83
CONECT   35   36   37   84
CONECT   36   85
CONECT   37   38   39   86
CONECT   38   87
CONECT   39   40   88
CONECT   40   89
CONECT   41   42   90   91
CONECT   42   43   92
CONECT   43   44   93   94
CONECT   44   45   95
CONECT   45   96
END

HMDB0002472
     RDKit          3D
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D...
 96100  0  0  0  0  0  0  0  0999 V2000
    4.9858   -1.5576   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -0.0881   -1.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1995    0.1789   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5332   -0.2011   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443    0.1345    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2147    0.6384    1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   -0.1341    0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9267    0.1612    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6706   -0.6034    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.3628    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -0.4373    3.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    0.4020   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.9241   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    2.4873   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    1.2458   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2944    1.1951   -0.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1293   -0.2081   -0.1396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8509   -1.2428   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.6706   -1.7388 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2483   -1.6856   -2.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.4511   -1.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7700    1.3624   -2.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.5097   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8732   -1.3994   -1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -1.2717    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -0.9215    1.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -0.4834    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5354   -0.0615    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052   -0.8413    0.4651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4571   -0.0286   -0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454   -0.5089   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4840    0.1877   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7038   -0.1064   -1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536    1.1491   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3989   -0.2482    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6910   -0.7975    1.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -0.7792    2.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1514    0.2287    3.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -1.4978    1.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5846   -2.8545    1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    0.6554   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    0.7784   -0.5478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8697    1.8687    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.1861    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1953    1.9800    1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.7368   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -2.0888   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -2.0725   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.4966   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.4179    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554    1.2692    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -1.2224   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    0.4398   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1866   -0.5506   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9215   -0.0426    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048    1.2539    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5352   -0.1541    3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -0.0588    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.0401    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    2.4480   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    3.1297    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    3.1541   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970    0.7572    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.3739   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -0.1264    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -1.6136    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.0941   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.2164   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -1.8160   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    0.6520   -3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314    1.8608   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    1.9867   -2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -1.0827   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -2.4607   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.3981   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.3798    0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -1.0930    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789   -1.8571    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.2012    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067   -1.3592   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -1.6364   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7432   -1.6239   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9764    1.5507   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624    0.8566    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3030   -0.1326    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1285   -1.5237    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2750   -0.0204    3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5810   -1.5311    2.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1273   -3.0955    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    1.6160   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.5282   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    1.1364   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269    2.7943    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705    1.6954    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.2097   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    2.6436    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 17 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 27 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 21 12  1  0
 42 23  1  0
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 39 29  1  0
 44 16  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  6
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 11 57  1  0
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 18 67  1  0
 19 68  1  6
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 37 86  1  1
 38 87  1  0
 39 88  1  1
 40 89  1  0
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 42 92  1  6
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 43 94  1  0
 44 95  1  6
 45 96  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₅₁NO₁₂

Average Molecular Weight

641.7468

Monoisotopic Molecular Weight

641.341126101

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

99794-78-2

SMILES

[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17?,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

InChI Key

BWWWIHHYPYDOJQ-BSGVGGAOSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 22624806)

Cellular substructure

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002472)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002472)

Source

Endogenous

Endogenous (HMDB: HMDB0002472)

Animal

Animal (HMDB: HMDB0002472)

Exogenous

Food

Food (HMDB: HMDB0002472)

Exogenous (HMDB: HMDB0002472)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002472)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002472)

Lipid metabolism pathway (HMDB: HMDB0002472)

Cellular process

Cell signaling (HMDB: HMDB0002472)

Biochemical process

Lipid transport (HMDB: HMDB0002472)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002472)

Molecular messenger

Hormone (HMDB: HMDB0002472)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002472)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-0.073	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.31 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.87 m³·mol⁻¹	ChemAxon
Polarizability	66.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	272.911	30932474
DeepCCS	[M+Na]+	246.444	30932474
AllCCS	[M+H]+	244.0	32859911
AllCCS	[M+H-H2O]+	243.5	32859911
AllCCS	[M+NH4]+	244.5	32859911
AllCCS	[M+Na]+	244.7	32859911
AllCCS	[M-H]-	232.9	32859911
AllCCS	[M+Na-2H]-	236.7	32859911
AllCCS	[M+HCOO]-	241.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.67 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9796 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	225.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2610.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	419.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	547.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	480.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	855.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	516.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1521.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	280.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	209.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4559.8	Standard polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	4721.3	Standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid	[H][C@@]12CCC([C@H](C)CCC(=O)NCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@@H](CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5420.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4992.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4936.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4914.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4998.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4988.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	5005.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4961.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TMS,isomer #8	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4962.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4824.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #10	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4830.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #11	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4838.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #12	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4807.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #13	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4804.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #14	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4796.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #15	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4834.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #16	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4824.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #17	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4835.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #18	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4794.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #19	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4896.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4887.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #20	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4911.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #21	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4928.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #22	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4877.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #23	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4872.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #24	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4925.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #25	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4872.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #26	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4895.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #27	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4872.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #28	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4868.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4916.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4906.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4918.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4813.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4881.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4803.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TMS,isomer #9	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4842.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4722.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #10	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4713.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #11	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4803.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #12	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4834.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #13	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4849.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #14	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4744.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #15	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4806.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #16	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4852.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #17	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4739.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #18	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4802.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #19	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4743.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4746.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #20	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4801.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #21	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4723.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #22	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4759.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #23	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4730.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #24	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4739.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #25	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4721.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #26	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4729.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #27	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4777.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #28	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4773.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #29	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4764.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4739.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #30	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4734.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #31	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4783.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #32	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4750.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #33	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4727.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #34	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4756.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #35	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4720.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #36	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4701.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #37	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4759.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #38	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4731.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #39	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4746.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4739.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #40	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4726.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #41	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4786.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #42	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4782.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #43	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4736.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #44	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4796.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #45	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4726.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #46	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4726.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #47	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4820.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #48	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4847.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #49	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4820.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C	4705.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #50	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4889.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #51	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4803.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #52	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4806.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #53	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4836.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #54	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4794.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #55	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4811.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #56	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4801.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4727.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	4829.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	4802.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,3TMS,isomer #9	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C[C@H]1C[C@H]3O	4823.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5252.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5137.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5138.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5210.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5209.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5224.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #7	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5219.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,1TBDMS,isomer #8	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5227.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5310.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #10	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5274.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #11	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5289.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #12	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5245.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #13	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5293.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #14	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5283.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #15	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5282.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #16	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5277.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #17	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5294.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #18	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5288.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #19	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5378.2	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5392.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #20	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5351.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #21	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5371.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #22	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5366.9	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #23	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5349.5	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #24	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5372.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #25	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5356.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #26	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5380.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #27	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5379.6	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #28	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5375.7	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5391.0	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C[C@H]1C[C@H]3O	5376.4	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5398.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5303.1	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #7	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5378.8	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #8	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5286.3	Semi standard non polar	33892256
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid,2TBDMS,isomer #9	C[C@H](CCC(=O)NCC(=O)O)C1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)[C@@]1(C)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C[C@H]1C[C@H]3O	5284.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r2-5182579000-392cd6c4338e0f9ae70a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-00di-8000819000-b5a6fe5c16743fbb6a04	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-00di-9000400000-127b3789cd584c94c599	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-00di-9001100000-49290a85b0f67fda39c8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-0007-1200869000-a997d036227b3c39b543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-01ot-2200921000-7acb6a79617c0cf6cbc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-03k9-7402900000-733105210d79eb151325	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Positive-QTOF	splash10-006x-0000019000-f2047bcf685fe140d997	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Positive-QTOF	splash10-0ff1-0023954000-97b9ffeb8f0e49f899b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Positive-QTOF	splash10-0a4i-9134330000-761c503592e8a47d43f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 10V, Negative-QTOF	splash10-0006-0000019000-01043e8c2d7c4af029ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 20V, Negative-QTOF	splash10-0kkd-7100389000-8d5bc9db65f97b1dd280	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid 40V, Negative-QTOF	splash10-05fr-9000230000-0a303b84e5d78963e09b	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Feng PC, Fenselau CC, Jacobson RR: Metabolism of clofazimine in leprosy patients. Drug Metab Dispos. 1981 Nov-Dec;9(6):521-4. [PubMed:6120809 ]

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid (HMDB0002472)

MOL for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

3D MOL for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

3D SDF for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

3D-SDF for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

PDB for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

3D PDB for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

SMILES for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

INCHI for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

Structure for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

3D Structure for HMDB0002472 ((3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes