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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (8) Show 9 proteins XML

enzymes (1)transporters (8) Show 9 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002497

Secondary Accession Numbers

HMDB02497

Metabolite Identification

Common Name

Glycochenodeoxycholate-3-sulfate

Description

Glycochenodeoxycholate-3-sulfate, also known as GCDCS or 3-sulfO-gcdca, belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Based on a literature review a significant number of articles have been published on Glycochenodeoxycholate-3-sulfate.

Structure

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


  Mrv0541 02231219322D          

 41 44  0  0  1  0            999 V2000
   11.8812  -13.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8812  -14.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5957  -14.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -14.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3102  -13.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5957  -13.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246  -14.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391  -14.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7391  -13.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246  -13.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4536  -13.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4536  -12.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7391  -12.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246  -12.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382  -13.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231  -12.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382  -12.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4931  -11.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3001  -11.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9411  -10.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8522  -11.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6591  -11.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9141  -10.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2112  -12.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0182  -12.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5702  -12.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3153  -13.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3772  -12.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0530  -12.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398  -11.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391  -12.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -12.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -15.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -14.4976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -13.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -15.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4536  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246  -14.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398  -14.0806    0.0000 H   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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
  5 32  1  1  0  0  0
  4 33  1  1  0  0  0
  2 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
  8 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END

HMDB0002497
     RDKit          3D
Glycochenodeoxycholate-3-sulfate
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.5003    2.1453    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.7928    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725    0.7585   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.1951   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    0.3831   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.6427    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    0.7960   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    0.0226    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408   -1.3612   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -1.7445   -1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -2.2352    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.0020    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361   -0.1857    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.4220    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0876    1.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3713    0.2859    0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7830   -0.6148   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8535   -0.4274   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.4797   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.3781   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6903    1.7793   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.4721   -0.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4401   -0.0579   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -1.7786   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816   -1.7531   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.5575   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5672   -0.7030    1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -0.6005    1.1510 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.7644   -1.5475    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666    0.7986    1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9715   -0.7967   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    0.7070   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.5783    0.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7039    0.2050    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.0199    1.9034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0241   -1.2520    2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    2.2085    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.9784    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    2.3909    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    0.2096    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.2973   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.2862   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    2.2814   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.0627   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    1.6447   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -0.0622    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    0.4774    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.0258    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.0454    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.2412    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.3084    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.0338    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.5169    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -1.2130    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    1.3453    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -1.6570   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    0.4372   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -1.3229   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.2287   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.5361   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    2.2964   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    2.4237    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.7742   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.0352   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -0.6257   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.3087   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -2.5093   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.2185    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -1.9300   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -2.6532   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4033   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201   -1.7808   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.4562    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    1.1518   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    1.5927   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.0131    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.7210    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.7495    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -1.7548    2.7027 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
 20 21  1  6
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 20 12  1  0
 33 22  1  0
 20 15  1  0
 35 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  6
 17 56  1  1
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
M  END


  Mrv0541 02231219322D          

 41 44  0  0  1  0            999 V2000
   11.8812  -13.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8812  -14.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5957  -14.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -14.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3102  -13.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5957  -13.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246  -14.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391  -14.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7391  -13.6725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246  -13.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4536  -13.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4536  -12.4350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7391  -12.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246  -12.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382  -13.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231  -12.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2382  -12.1801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4931  -11.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3001  -11.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9411  -10.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8522  -11.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6591  -11.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9141  -10.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2112  -12.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0182  -12.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5702  -12.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3153  -13.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3772  -12.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0530  -12.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398  -11.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391  -12.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -12.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3102  -15.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1667  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -14.4976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -13.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4522  -15.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4536  -14.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0246  -14.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5398  -14.0806    0.0000 H   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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 17 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
  5 32  1  1  0  0  0
  4 33  1  1  0  0  0
  2 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
  8 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0002497

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

> <INCHI_KEY>
DKXXSIJHWWVNMO-GYPHWSFCSA-N

> <FORMULA>
C26H43NO8S

> <MOLECULAR_WEIGHT>
529.687

> <EXACT_MASS>
529.270938047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.72351480813377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.1322250503723057

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7733071896104318

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.532980550604285

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2962495016865586

> <JCHEM_POLAR_SURFACE_AREA>
150.23

> <JCHEM_REFRACTIVITY>
132.06909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002497
     RDKit          3D
Glycochenodeoxycholate-3-sulfate
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.5003    2.1453    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.7928    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725    0.7585   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.1951   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    0.3831   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.6427    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    0.7960   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    0.0226    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408   -1.3612   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -1.7445   -1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -2.2352    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.0020    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361   -0.1857    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.4220    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0876    1.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3713    0.2859    0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7830   -0.6148   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8535   -0.4274   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.4797   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.3781   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6903    1.7793   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.4721   -0.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4401   -0.0579   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -1.7786   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816   -1.7531   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.5575   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5672   -0.7030    1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -0.6005    1.1510 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.7644   -1.5475    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666    0.7986    1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9715   -0.7967   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    0.7070   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.5783    0.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7039    0.2050    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.0199    1.9034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0241   -1.2520    2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    2.2085    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.9784    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    2.3909    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    0.2096    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.2973   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.2862   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    2.2814   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.0627   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    1.6447   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -0.0622    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    0.4774    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.0258    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.0454    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.2412    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.3084    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.0338    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.5169    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -1.2130    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    1.3453    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -1.6570   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    0.4372   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -1.3229   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.2287   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.5361   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    2.2964   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    2.4237    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.7742   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.0352   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -0.6257   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.3087   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -2.5093   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.2185    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -1.9300   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -2.6532   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4033   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201   -1.7808   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.4562    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    1.1518   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    1.5927   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.0131    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.7210    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.7495    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -1.7548    2.7027 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
 20 21  1  6
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 20 12  1  0
 33 22  1  0
 20 15  1  0
 35 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  6
 17 56  1  1
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      22.178 -25.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.178 -27.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.512 -27.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.846 -27.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.846 -25.522   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.512 -24.752   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.179 -27.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.513 -27.062   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.513 -25.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.179 -24.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.847 -24.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.847 -23.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.513 -22.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.179 -23.212   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.311 -25.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.216 -23.982   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.311 -22.736   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.787 -21.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.294 -20.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.757 -20.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.324 -22.096   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.830 -21.776   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      35.306 -20.311   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      35.861 -22.920   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      37.367 -22.600   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.398 -23.744   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      37.922 -25.209   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      39.904 -23.424   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      31.832 -22.495   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      29.008 -21.681   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      27.513 -23.982   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      24.846 -23.982   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      24.846 -28.602   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      20.845 -27.832   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      19.511 -27.062   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      19.511 -25.522   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.177 -27.832   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.511 -28.602   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      28.847 -27.832   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      26.179 -26.292   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      29.008 -26.284   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   33                                             
CONECT    5    4    6   10   32                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11   31                                             
CONECT   10    9    5   14   40                                             
CONECT   11    9   12   15   41                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18   29                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17                                                            
CONECT   30   12                                                            
CONECT   31    9                                                            
CONECT   32    5                                                            
CONECT   33    4                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0002497
HETATM    1  C1  UNL     1       3.500   2.145   0.988  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.489   0.793   0.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.073   0.758  -0.998  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.507   1.195  -1.105  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.467   0.383  -0.358  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.173  -0.643   0.268  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.852   0.796  -0.343  1.00  0.00           N  
HETATM    8  C6  UNL     1       8.841   0.023   0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.941  -1.361  -0.113  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.218  -1.745  -1.058  1.00  0.00           O  
HETATM   11  O3  UNL     1       9.828  -2.235   0.461  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.247  -0.002   0.545  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.036  -0.186   2.049  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.661   0.422   2.240  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.007  -0.088   1.020  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.371   0.286   0.735  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.783  -0.615  -0.443  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.854  -0.427  -1.613  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.584  -0.480  -1.269  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.989   0.378  -0.067  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.690   1.779  -0.401  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.214  -0.472  -0.807  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.440  -0.058  -2.241  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.918  -1.779  -0.590  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.382  -1.753  -0.770  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.089  -0.557  -0.240  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.567  -0.703   1.055  1.00  0.00           O  
HETATM   28  S1  UNL     1      -8.229  -0.600   1.151  1.00  0.00           S  
HETATM   29  O5  UNL     1      -8.764  -1.547   2.185  1.00  0.00           O  
HETATM   30  O6  UNL     1      -8.567   0.799   1.629  1.00  0.00           O  
HETATM   31  O7  UNL     1      -8.971  -0.797  -0.337  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.300   0.707  -0.310  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.863   0.578   0.070  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.704   0.205   1.519  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.278  -0.020   1.903  1.00  0.00           C  
HETATM   36  O8  UNL     1      -2.024  -1.252   2.465  1.00  0.00           O  
HETATM   37  H1  UNL     1       2.952   2.208   1.922  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.186   2.978   0.348  1.00  0.00           H  
HETATM   39  H3  UNL     1       4.576   2.391   1.241  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.220   0.210   1.027  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.083  -0.297  -1.419  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.432   1.286  -1.756  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.641   2.281  -0.932  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.770   1.063  -2.198  1.00  0.00           H  
HETATM   45  H9  UNL     1       8.178   1.645  -0.844  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.526  -0.062   1.465  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.843   0.477   0.324  1.00  0.00           H  
HETATM   48  H12 UNL     1      10.396  -2.026   1.269  1.00  0.00           H  
HETATM   49  H13 UNL     1       2.505  -1.045   0.178  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.979  -1.241   2.351  1.00  0.00           H  
HETATM   51  H15 UNL     1       2.812   0.308   2.646  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.252  -0.034   3.169  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.683   1.517   2.283  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.098  -1.213   1.017  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.491   1.345   0.525  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.568  -1.657  -0.058  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.150   0.437  -2.266  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.045  -1.323  -2.282  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.178  -0.229  -2.156  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.833  -1.536  -0.983  1.00  0.00           H  
HETATM   61  H25 UNL     1       1.395   2.296  -1.063  1.00  0.00           H  
HETATM   62  H26 UNL     1       0.405   2.424   0.483  1.00  0.00           H  
HETATM   63  H27 UNL     1      -0.262   1.774  -1.019  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.323   1.035  -2.386  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.843  -0.626  -2.965  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.515  -0.309  -2.475  1.00  0.00           H  
HETATM   67  H31 UNL     1      -3.482  -2.509  -1.320  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.684  -2.218   0.419  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.636  -1.930  -1.851  1.00  0.00           H  
HETATM   70  H34 UNL     1      -5.811  -2.653  -0.240  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.004  -0.403  -0.886  1.00  0.00           H  
HETATM   72  H36 UNL     1      -9.020  -1.781  -0.506  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.817   1.456   0.358  1.00  0.00           H  
HETATM   74  H38 UNL     1      -5.357   1.152  -1.327  1.00  0.00           H  
HETATM   75  H39 UNL     1      -3.403   1.593  -0.121  1.00  0.00           H  
HETATM   76  H40 UNL     1      -4.193   1.013   2.121  1.00  0.00           H  
HETATM   77  H41 UNL     1      -4.264  -0.721   1.704  1.00  0.00           H  
HETATM   78  H42 UNL     1      -2.026   0.750   2.691  1.00  0.00           H  
HETATM   79  H43 UNL     1      -2.837  -1.755   2.703  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   12   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6    6    7
CONECT    7    8   45
CONECT    8    9   46   47
CONECT    9   10   10   11
CONECT   11   48
CONECT   12   13   20   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   20   54
CONECT   16   17   35   55
CONECT   17   18   22   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21
CONECT   21   61   62   63
CONECT   22   23   24   33
CONECT   23   64   65   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   32   71
CONECT   27   28
CONECT   28   29   29   30   30
CONECT   28   31
CONECT   31   72
CONECT   32   33   73   74
CONECT   33   34   75
CONECT   34   35   76   77
CONECT   35   36   78
CONECT   36   79
END

HMDB0002497
     RDKit          3D
Glycochenodeoxycholate-3-sulfate
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.5003    2.1453    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.7928    0.3756 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0725    0.7585   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    1.1951   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    0.3831   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -0.6427    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    0.7960   -0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    0.0226    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408   -1.3612   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183   -1.7445   -1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -2.2352    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.0020    0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0361   -0.1857    2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.4220    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -0.0876    1.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3713    0.2859    0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7830   -0.6148   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8535   -0.4274   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.4797   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885    0.3781   -0.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6903    1.7793   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.4721   -0.8070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4401   -0.0579   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -1.7786   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3816   -1.7531   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.5575   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5672   -0.7030    1.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -0.6005    1.1510 S   0  0  0  0  0  6  0  0  0  0  0  0
   -8.7644   -1.5475    2.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5666    0.7986    1.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9715   -0.7967   -0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    0.7070   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    0.5783    0.0702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7039    0.2050    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.0199    1.9034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0241   -1.2520    2.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    2.2085    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.9784    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    2.3909    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    0.2096    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.2973   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.2862   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    2.2814   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.0627   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    1.6447   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -0.0622    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    0.4774    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.0258    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.0454    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.2412    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123    0.3084    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -0.0338    3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.5169    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -1.2130    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905    1.3453    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -1.6570   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    0.4372   -2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -1.3229   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -0.2287   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -1.5361   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    2.2964   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    2.4237    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    1.7742   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.0352   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -0.6257   -2.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.3087   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -2.5093   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -2.2185    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -1.9300   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -2.6532   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039   -0.4033   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201   -1.7808   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172    1.4562    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    1.1518   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    1.5927   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.0131    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.7210    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264    0.7495    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -1.7548    2.7027 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
 20 21  1  6
 17 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  2  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 20 12  1  0
 33 22  1  0
 20 15  1  0
 35 16  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  6
 17 56  1  1
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  6
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 35 78  1  1
 36 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-SulfO-gcdca	ChEBI
GCDCS	ChEBI
Glycochenodeoxycholate-3-sulphate	ChEBI
3-SulphO-gcdca	Generator
Glycochenodeoxycholic acid-3-sulfuric acid	Generator
Glycochenodeoxycholic acid-3-sulphuric acid	Generator
Glycochenodeoxycholic acid 3-sulfate	HMDB
Glycochenodeoxycholic acid 3-sulphate	HMDB
Glycochenodeoxycholic acid 3a-sulfate	HMDB
Glycochenodeoxycholic acid 3a-sulphate	HMDB
Glycochenodeoxycholate-3-sulfate	ChEBI
Sulfoglycochenodeoxycholate	Generator, HMDB
Sulphoglycochenodeoxycholate	Generator, HMDB
Sulphoglycochenodeoxycholic acid	Generator, HMDB

Chemical Formula

C₂₆H₄₃NO₈S

Average Molecular Weight

529.687

Monoisotopic Molecular Weight

529.270938047

IUPAC Name

2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

Traditional Name

[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid

CAS Registry Number

67030-54-0

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

InChI Identifier

InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

InChI Key

DKXXSIJHWWVNMO-GYPHWSFCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Hydroxysteroid
7-hydroxysteroid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:72733 )
bile acid glycine conjugate (CHEBI:72733 )
7alpha-hydroxy steroid (CHEBI:72733 )

Ontology

Not Available

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	0.0074 g/L	ALOGPS
logP	0.21	ALOGPS
logP	1.13	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.07 m³·mol⁻¹	ChemAxon
Polarizability	57.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]-	267.575	30932474
DeepCCS	[M+Na]+	241.595	30932474
AllCCS	[M+H]+	222.7	32859911
AllCCS	[M+H-H2O]+	221.4	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.2	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	220.6	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. Predicted by Afia on May 17, 2022.	6.97 minutes	32390414
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. Predicted by Afia on May 17, 2022.	-2.25 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7208 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.95 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	81.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3003.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	578.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	665.0 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	721.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1188.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	578.7 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	1836.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	255.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.0 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	75.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycochenodeoxycholate-3-sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	4961.2	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	3882.8	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O	4590.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycochenodeoxycholate-3-sulfate,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C	4190.9	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,1TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	4291.9	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O	4336.2	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,1TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	4262.3	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C	4163.6	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4206.5	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C	4133.6	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O	4272.6	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	4250.1	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O	4251.9	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4147.9	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4554.6	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	5164.0	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C	4108.0	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C	4589.9	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C	5258.4	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4100.1	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4579.5	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	5187.0	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O	4195.2	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O	4600.1	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O	5139.7	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,4TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4063.3	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,4TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4745.3	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,4TMS,isomer #1	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C	4996.7	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4419.2	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,1TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	4564.1	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4519.7	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,1TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	4538.3	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4640.8	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4604.8	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4620.2	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TBDMS,isomer #4	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4722.2	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TBDMS,isomer #5	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O	4774.6	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,2TBDMS,isomer #6	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4721.8	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4757.8	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5390.2	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5234.5	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4821.1	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5422.1	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #2	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5320.6	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	4773.4	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5400.5	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #3	C[C@H](CCC(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	5273.7	Standard polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	4883.1	Semi standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5427.3	Standard non polar	33892256
Glycochenodeoxycholate-3-sulfate,3TBDMS,isomer #4	C[C@H](CCC(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O	5220.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ly6-0385980000-5995781cc4339ad4d582	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-6011149000-2f25d614455105937729	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycochenodeoxycholate-3-sulfate GC-MS ("Glycochenodeoxycholate-3-sulfate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Glycochenodeoxycholate-3-sulfate 10V, Positive-QTOF	splash10-03e9-4000890000-a76b0d05c81b7bd6a04c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 20V, Positive-QTOF	splash10-0059-9002800000-914d9b4365cc1961b88a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 40V, Positive-QTOF	splash10-004i-9005300000-213b06bd15d0fc90e9b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 10V, Negative-QTOF	splash10-004i-0000490000-677a58b1c1864daa52b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 20V, Negative-QTOF	splash10-008a-3000920000-f2cab07a2ae7567da387	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 40V, Negative-QTOF	splash10-00di-9101100000-02088e18627c221a62ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 10V, Negative-QTOF	splash10-004i-0000090000-061b3bd6326bc2eff56d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 20V, Negative-QTOF	splash10-004i-4000890000-9743333b93bfcbf19b3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 40V, Negative-QTOF	splash10-00fr-9000120000-67cf97746d88e1be0e1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 10V, Positive-QTOF	splash10-001i-0000390000-7b2b67a5ea2b8443c028	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 20V, Positive-QTOF	splash10-0mnm-1019300000-2e07cc7666692572baea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycochenodeoxycholate-3-sulfate 40V, Positive-QTOF	splash10-004i-7039000000-78b504742f8930c5f607	2021-09-24	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	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Hepatocellular carcinoma	22882828	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Liver Cirrhosis	22882828	details

Associated Disorders and Diseases

Disease References

Hepatocellular carcinoma
Ressom HW, Xiao JF, Tuli L, Varghese RS, Zhou B, Tsai TH, Ranjbar MR, Zhao Y, Wang J, Di Poto C, Cheema AK, Tadesse MG, Goldman R, Shetty K: Utilization of metabolomics to identify serum biomarkers for hepatocellular carcinoma in patients with liver cirrhosis. Anal Chim Acta. 2012 Sep 19;743:90-100. doi: 10.1016/j.aca.2012.07.013. Epub 2012 Jul 20. [PubMed:22882828 ]
Cirrhosis
Ressom HW, Xiao JF, Tuli L, Varghese RS, Zhou B, Tsai TH, Ranjbar MR, Zhao Y, Wang J, Di Poto C, Cheema AK, Tadesse MG, Goldman R, Shetty K: Utilization of metabolomics to identify serum biomarkers for hepatocellular carcinoma in patients with liver cirrhosis. Anal Chim Acta. 2012 Sep 19;743:90-100. doi: 10.1016/j.aca.2012.07.013. Epub 2012 Jul 20. [PubMed:22882828 ]

Associated OMIM IDs

114550 (Hepatocellular carcinoma)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023015

KNApSAcK ID

Not Available

Chemspider ID

19991236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6702

PubChem Compound

21125002

PDB ID

Not Available

ChEBI ID

72733

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ressom HW, Xiao JF, Tuli L, Varghese RS, Zhou B, Tsai TH, Ranjbar MR, Zhao Y, Wang J, Di Poto C, Cheema AK, Tadesse MG, Goldman R, Shetty K: Utilization of metabolomics to identify serum biomarkers for hepatocellular carcinoma in patients with liver cirrhosis. Anal Chim Acta. 2012 Sep 19;743:90-100. doi: 10.1016/j.aca.2012.07.013. Epub 2012 Jul 20. [PubMed:22882828 ]

Enzymes

Enzyme Details

1. Gastrotropin

General function:: Involved in binding
Specific function:: Ileal protein which stimulates gastric acid and pepsinogen secretion. Seems to be able to bind to bile salts and bilirubins. Isoform 2 is essential for the survival of colon cancer cells to bile acid-induced apoptosis
Gene Name:: FABP6
Uniprot ID:: P51161
Molecular weight:: 14371.2

References

Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Transporters

Enzyme Details

1. Solute carrier organic anion transporter family member 1B3

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as 17-beta-glucuronosyl estradiol, taurocholate, triiodothyronine (T3), leukotriene C4, dehydroepiandrosterone sulfate (DHEAS), methotrexate and sulfobromophthalein (BSP)
Gene Name:: SLCO1B3
Uniprot ID:: Q9NPD5
Molecular weight:: 77402.2

Enzyme Details

2. Solute carrier organic anion transporter family member 1B1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as pravastatin, taurocholate, methotrexate, dehydroepiandrosterone sulfate, 17-beta-glucuronosyl estradiol, estrone sulfate, prostaglandin E2, thromboxane B2, leukotriene C3, leukotriene E4, thyroxine and triiodothyronine. May play an important role in the clearance of bile acids and organic anions from the liver
Gene Name:: SLCO1B1
Uniprot ID:: Q9Y6L6
Molecular weight:: 76448.0

References

Michalski C, Cui Y, Nies AT, Nuessler AK, Neuhaus P, Zanger UM, Klein K, Eichelbaum M, Keppler D, Konig J: A naturally occurring mutation in the SLC21A6 gene causing impaired membrane localization of the hepatocyte uptake transporter. J Biol Chem. 2002 Nov 8;277(45):43058-63. Epub 2002 Aug 23. [PubMed:12196548 ]

Enzyme Details

3. Canalicular multispecific organic anion transporter 2

General function:: Involved in ATP binding
Specific function:: May act as an inducible transporter in the biliary and intestinal excretion of organic anions. Acts as an alternative route for the export of bile acids and glucuronides from cholestatic hepatocytes
Gene Name:: ABCC3
Uniprot ID:: O15438
Molecular weight:: 169341.1

Enzyme Details

4. Bile salt export pump

General function:: Involved in ATP binding
Specific function:: Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:: ABCB11
Uniprot ID:: O95342
Molecular weight:: 146405.8

Enzyme Details

5. Ileal sodium/bile acid cotransporter

General function:: Involved in bile acid:sodium symporter activity
Specific function:: Plays a critical role in the sodium-dependent reabsorption of bile acids from the lumen of the small intestine. Plays a key role in cholesterol metabolism
Gene Name:: SLC10A2
Uniprot ID:: Q12908
Molecular weight:: 37697.4

References

Kramer W, Girbig F, Glombik H, Corsiero D, Stengelin S, Weyland C: Identification of a ligand-binding site in the Na+/bile acid cotransporting protein from rabbit ileum. J Biol Chem. 2001 Sep 21;276(38):36020-7. Epub 2001 Jul 10. [PubMed:11447228 ]

Enzyme Details

6. Sodium/bile acid cotransporter

General function:: Involved in bile acid:sodium symporter activity
Specific function:: The hepatic sodium/bile acid uptake system exhibits broad substrate specificity and transports various non-bile acid organic compounds as well. It is strictly dependent on the extracellular presence of sodium.
Gene Name:: SLC10A1
Uniprot ID:: Q14973
Molecular weight:: 38118.64

Enzyme Details

7. Solute carrier organic anion transporter family member 1A2

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:: SLCO1A2
Uniprot ID:: P46721
Molecular weight:: 74144.1

Enzyme Details

8. Solute carrier organic anion transporter family member 4A1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions such as the thyroid hormones T3 (triiodo-L-thyronine), T4 (thyroxine) and rT3, and of estrone-3-sulfate and taurocholate
Gene Name:: SLCO4A1
Uniprot ID:: Q96BD0
Molecular weight:: 77192.5

Showing metabocard for Glycochenodeoxycholate-3-sulfate (HMDB0002497)

MOL for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

3D MOL for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

3D SDF for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

3D-SDF for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

PDB for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

3D PDB for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

SMILES for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

INCHI for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

Structure for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

3D Structure for HMDB0002497 (Glycochenodeoxycholate-3-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References

References