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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:52 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002409

Secondary Accession Numbers

HMDB02409

Metabolite Identification

Common Name

N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine

Description

N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine is an acyl glycine and a bile acid-glycine conjugate. It is a secondary bile acid produced by the action of enzymes existing in the microbial flora of the colonic environment. In hepatocytes, both primary and secondary bile acids undergo amino acid conjugation at the C-24 carboxylic acid on the side chain, and almost all bile acids in the bile duct therefore exist in a glycine conjugated form (PMID: 16949895 ). Technically this compound is a sulfate conjugate of glycoursodeoxycholic acid.

Structure

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


  Mrv0541 02231219322D          

 41 44  0  0  1  0            999 V2000
   16.5365   -8.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365   -9.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2510   -9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9655   -9.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9655   -8.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2510   -7.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799   -9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3944   -9.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3944   -8.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6799   -7.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1089   -7.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1089   -7.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3944   -6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799   -7.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8936   -8.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3785   -7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8936   -6.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8220   -9.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1952   -6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485   -5.9948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6799   -8.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9655   -7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3944   -7.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1952   -8.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9852   -9.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075   -9.0969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931   -9.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0870  -10.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076   -8.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9555   -5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8487   -6.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2105   -5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0174   -4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2724   -4.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   -3.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5965   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1089   -9.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5694   -5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3343   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1413   -2.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823   -2.5133    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
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
  4 25  1  1  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  2  0  0  0  0
 30 20  1  0  0  0  0
 17 31  1  6  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 20 36  1  6  0  0  0
  8 37  1  1  0  0  0
 38 33  2  0  0  0  0
 39 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
M  END

HMDB0002409
     RDKit          3D
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.9608   -1.0143   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -1.5089   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0246   -2.3480   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.8976   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -0.8946    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -0.3763    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -0.4448    0.8582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    0.5437    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.8442    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.1334    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139    2.8864    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.4956   -1.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6349    0.9074   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.4241   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    0.6289   -0.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7535    0.5291    0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3309    1.8099    0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163    2.4569    1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.3875    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.0762    1.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -0.0275    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.5451    1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2516    1.4976    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    1.0002    2.1445 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9236   -0.1547    3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326    0.4895    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    2.2531    2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.1403   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    0.2981   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.3081   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3662   -1.8260   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.0053   -0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2500   -1.0258   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.6723   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.8015   -0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042   -1.2386    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.8519   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -0.1596   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.6202   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -2.2967   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -3.0429   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -3.2014   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -2.8515   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7210   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540   -0.8492    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    0.2132    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.7121    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    3.7581    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.3164   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.5954   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.0919   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    1.3502    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.5176   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.8303   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -0.1978    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.4711   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.7188    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    1.3112    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    2.2249    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.7295    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.0789    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.5579    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -0.3030    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    3.1289    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.2153   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.2189   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.9587   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.4622   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -2.3967    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -2.1377   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -2.0604    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.9266   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.8702   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.6345   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5441   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.1453   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -1.8390    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.4203    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.8929    0.9912 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 12  1  0
 35 15  1  0
 32 16  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  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  6
 16 55  1  1
 17 56  1  6
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 22 63  1  6
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
M  END


  Mrv0541 02231219322D          

 41 44  0  0  1  0            999 V2000
   16.5365   -8.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365   -9.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2510   -9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9655   -9.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9655   -8.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2510   -7.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799   -9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3944   -9.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3944   -8.2720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6799   -7.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1089   -7.8594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1089   -7.0344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3944   -6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799   -7.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8936   -8.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3785   -7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8936   -6.7795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8220   -9.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1952   -6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485   -5.9948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6799   -8.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9655   -7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3944   -7.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1952   -8.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9852   -9.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075   -9.0969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931   -9.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0870  -10.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1076   -8.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9555   -5.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8487   -6.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2105   -5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0174   -4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2724   -4.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   -3.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5965   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1089   -9.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5694   -5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3343   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1413   -2.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823   -2.5133    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
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
  4 25  1  1  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  2  0  0  0  0
 30 20  1  0  0  0  0
 17 31  1  6  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 20 36  1  6  0  0  0
  8 37  1  1  0  0  0
 38 33  2  0  0  0  0
 39 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002409

> <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-XROMFQGDSA-N

> <FORMULA>
C26H43NO8S

> <MOLECULAR_WEIGHT>
529.687

> <EXACT_MASS>
529.270938047

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.797022983193415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(1S,2S,5R,7R,9S,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,9S,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

$$$$

HMDB0002409
     RDKit          3D
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.9608   -1.0143   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -1.5089   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0246   -2.3480   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.8976   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -0.8946    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -0.3763    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -0.4448    0.8582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    0.5437    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.8442    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.1334    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139    2.8864    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.4956   -1.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6349    0.9074   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.4241   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    0.6289   -0.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7535    0.5291    0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3309    1.8099    0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163    2.4569    1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.3875    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.0762    1.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -0.0275    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.5451    1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2516    1.4976    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    1.0002    2.1445 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9236   -0.1547    3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326    0.4895    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    2.2531    2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.1403   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    0.2981   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.3081   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3662   -1.8260   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.0053   -0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2500   -1.0258   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.6723   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.8015   -0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042   -1.2386    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.8519   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -0.1596   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.6202   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -2.2967   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -3.0429   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -3.2014   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -2.8515   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7210   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540   -0.8492    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    0.2132    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.7121    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    3.7581    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.3164   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.5954   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.0919   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    1.3502    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.5176   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.8303   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -0.1978    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.4711   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.7188    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    1.3112    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    2.2249    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.7295    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.0789    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.5579    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -0.3030    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    3.1289    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.2153   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.2189   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.9587   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.4622   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -2.3967    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -2.1377   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -2.0604    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.9266   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.8702   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.6345   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5441   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.1453   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -1.8390    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.4203    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.8929    0.9912 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 12  1  0
 35 15  1  0
 32 16  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  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  6
 16 55  1  1
 17 56  1  6
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
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 21 62  1  0
 22 63  1  6
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 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      30.868 -15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.868 -16.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.202 -17.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.536 -16.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.536 -15.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.202 -14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.869 -17.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.203 -16.981   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.203 -15.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.869 -14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.537 -14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.537 -13.131   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.203 -12.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.869 -13.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.001 -15.147   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.907 -13.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.001 -12.655   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.534 -17.751   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.698 -11.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.477 -11.190   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      34.869 -16.211   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      33.536 -13.901   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      36.203 -13.901   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      37.698 -16.202   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      33.572 -18.557   0.000  0.00  0.00           H+0
HETATM   26  S   UNK     0      28.201 -16.981   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      26.867 -17.751   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      28.162 -18.775   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      28.201 -15.441   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      40.984 -10.870   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      40.784 -12.269   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      41.460  -9.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.966  -9.085   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      43.442  -7.621   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      44.948  -7.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.447 -10.046   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      37.537 -17.751   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      43.996 -10.230   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      45.424  -5.836   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      46.930  -5.516   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      44.394  -4.691   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   25                                             
CONECT    5    4    6   10   22                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11   23                                             
CONECT   10    9    5   14   21                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   20   31                                             
CONECT   18    2   26                                                       
CONECT   19   12                                                            
CONECT   20   17   30   36                                                  
CONECT   21   10                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25    4                                                            
CONECT   26   18   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   20   32                                                       
CONECT   31   17                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   39                                                       
CONECT   36   20                                                            
CONECT   37    8                                                            
CONECT   38   33                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0002409
HETATM    1  C1  UNL     1      -3.961  -1.014  -3.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.172  -1.509  -1.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.025  -2.348  -1.166  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.301  -1.898  -0.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.371  -0.895   0.449  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.408  -0.376   1.014  1.00  0.00           O  
HETATM    7  N1  UNL     1      -6.679  -0.445   0.858  1.00  0.00           N  
HETATM    8  C6  UNL     1      -6.836   0.544   1.867  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.229   1.844   1.562  1.00  0.00           C  
HETATM   10  O2  UNL     1      -5.620   2.133   0.511  1.00  0.00           O  
HETATM   11  O3  UNL     1      -6.314   2.886   2.507  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.221  -0.496  -1.620  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.635   0.907  -1.292  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.598   1.424  -0.304  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.429   0.629  -0.746  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.754   0.529   0.091  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.331   1.810   0.624  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.316   2.457   1.351  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.471   1.388   1.545  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.067   0.076   1.231  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.410  -0.027   1.919  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.549   0.545   1.167  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.252   1.498   1.900  1.00  0.00           O  
HETATM   24  S1  UNL     1       7.849   1.000   2.144  1.00  0.00           S  
HETATM   25  O6  UNL     1       7.924  -0.155   3.100  1.00  0.00           O  
HETATM   26  O7  UNL     1       8.333   0.490   0.794  1.00  0.00           O  
HETATM   27  O8  UNL     1       8.813   2.253   2.647  1.00  0.00           O  
HETATM   28  C18 UNL     1       5.182   1.140  -0.163  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.267   0.298  -0.974  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.112  -0.308  -0.222  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.366  -1.826  -0.233  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.827   0.005  -0.892  1.00  0.00           C  
HETATM   33  C23 UNL     1       1.250  -1.026  -1.791  1.00  0.00           C  
HETATM   34  C24 UNL     1      -0.014  -1.672  -1.362  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.051  -0.802  -0.727  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.304  -1.239   0.654  1.00  0.00           C  
HETATM   37  H1  UNL     1      -4.478  -1.852  -3.700  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.603  -0.160  -2.948  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.227  -0.620  -3.972  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.494  -2.297  -2.555  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.516  -3.043  -0.443  1.00  0.00           H  
HETATM   42  H6  UNL     1      -4.428  -3.201  -1.891  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.755  -2.852  -0.102  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.091  -1.721  -1.396  1.00  0.00           H  
HETATM   45  H9  UNL     1      -7.554  -0.849   0.407  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.393   0.213   2.850  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.907   0.712   2.088  1.00  0.00           H  
HETATM   48  H12 UNL     1      -6.717   3.758   2.134  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.621  -0.316  -2.639  1.00  0.00           H  
HETATM   50  H14 UNL     1      -2.467   1.595  -2.192  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.658   1.092  -1.035  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.911   1.350   0.727  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.371   2.518  -0.476  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.260   0.830  -1.824  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.675  -0.198   0.897  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.724   2.471  -0.180  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.642   2.719   2.253  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.990   1.311   2.567  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.210   2.225   1.669  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.445  -0.729   1.730  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.616  -1.079   2.276  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.309   0.558   2.881  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.260  -0.303   0.939  1.00  0.00           H  
HETATM   64  H28 UNL     1       8.552   3.129   2.316  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.850   2.215  -0.078  1.00  0.00           H  
HETATM   66  H30 UNL     1       6.152   1.219  -0.741  1.00  0.00           H  
HETATM   67  H31 UNL     1       3.856   0.959  -1.795  1.00  0.00           H  
HETATM   68  H32 UNL     1       4.875  -0.462  -1.532  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.484  -2.397   0.042  1.00  0.00           H  
HETATM   70  H34 UNL     1       3.846  -2.138  -1.189  1.00  0.00           H  
HETATM   71  H35 UNL     1       4.145  -2.060   0.552  1.00  0.00           H  
HETATM   72  H36 UNL     1       2.010   0.927  -1.530  1.00  0.00           H  
HETATM   73  H37 UNL     1       1.983  -1.870  -1.971  1.00  0.00           H  
HETATM   74  H38 UNL     1       1.075  -0.634  -2.841  1.00  0.00           H  
HETATM   75  H39 UNL     1       0.208  -2.544  -0.693  1.00  0.00           H  
HETATM   76  H40 UNL     1      -0.486  -2.145  -2.266  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.171  -1.839   0.881  1.00  0.00           H  
HETATM   78  H42 UNL     1      -1.278  -0.420   1.414  1.00  0.00           H  
HETATM   79  H43 UNL     1      -0.427  -1.893   0.991  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   35   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   35   54
CONECT   16   17   32   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   58   59
CONECT   20   21   30   60
CONECT   21   22   61   62
CONECT   22   23   28   63
CONECT   23   24
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   64
CONECT   28   29   65   66
CONECT   29   30   67   68
CONECT   30   31   32
CONECT   31   69   70   71
CONECT   32   33   72
CONECT   33   34   73   74
CONECT   34   35   75   76
CONECT   35   36
CONECT   36   77   78   79
END

HMDB0002409
     RDKit          3D
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.9608   -1.0143   -3.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -1.5089   -1.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0246   -2.3480   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -1.8976   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -0.8946    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -0.3763    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -0.4448    0.8582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    0.5437    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.8442    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.1334    0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139    2.8864    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.4956   -1.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6349    0.9074   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.4241   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290    0.6289   -0.7456 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7535    0.5291    0.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3309    1.8099    0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163    2.4569    1.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.3875    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.0762    1.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4100   -0.0275    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    0.5451    1.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2516    1.4976    1.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8490    1.0002    2.1445 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.9236   -0.1547    3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326    0.4895    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    2.2531    2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    1.1403   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    0.2981   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.3081   -0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3662   -1.8260   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    0.0053   -0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2500   -1.0258   -1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.6723   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.8015   -0.7271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042   -1.2386    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -1.8519   -3.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -0.1596   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.6202   -3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -2.2967   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -3.0429   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -3.2014   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -2.8515   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -1.7210   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5540   -0.8492    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    0.2132    2.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9071    0.7121    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    3.7581    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.3164   -2.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    1.5954   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.0919   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    1.3502    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.5176   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.8303   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -0.1978    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    2.4711   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.7188    2.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    1.3112    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    2.2249    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -0.7295    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -1.0789    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.5579    2.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -0.3030    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5525    3.1289    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.2153   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520    1.2189   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.9587   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.4622   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -2.3967    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -2.1377   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450   -2.0604    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.9266   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.8702   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.6345   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.5441   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -2.1453   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -1.8390    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.4203    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.8929    0.9912 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 12  1  0
 35 15  1  0
 32 16  1  0
 30 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  6
  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  6
 16 55  1  1
 17 56  1  6
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  1
 21 61  1  0
 21 62  1  0
 22 63  1  6
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 33 73  1  0
 33 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(3a,5b,7b)-7-Hydroxy-24-oxo-3-(sulphooxy)cholan-24-yl]-glycine	Generator
Glycoursodeoxycholic acid 3-sulfate	HMDB
Glycoursodeoxycholic acid 3-sulphate	HMDB
2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}acetate	Generator, HMDB
2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}acetate	Generator, HMDB
2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentylidene]amino}acetic 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,9S,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,9S,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

133429-88-6

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-XROMFQGDSA-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
7-alpha-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

Glycine conjugates (LMST05030012 )

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	57.8 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]-	267.712	30932474
DeepCCS	[M+Na]+	241.732	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.	6.97 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
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine	[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
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine	[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
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine	[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
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4190.9	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4291.9	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,1TMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4336.2	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4262.5	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4163.6	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,2TMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4206.5	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4133.6	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4272.6	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4250.1	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4251.9	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4147.9	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4554.6	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5164.0	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4108.0	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4589.9	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	5258.4	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4100.1	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4579.5	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5187.0	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4195.2	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4600.1	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5139.7	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4063.3	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4745.3	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4996.7	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #1	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4419.2	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4564.0	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,1TBDMS,isomer #3	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4519.8	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4538.3	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4640.8	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,2TBDMS,isomer #2	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4604.9	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4620.2	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4722.2	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4774.4	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4721.8	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4757.8	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5390.2	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5234.5	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	4821.1	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	5422.1	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	5320.6	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4773.4	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5400.5	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5273.7	Standard polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4883.1	Semi standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	5427.3	Standard non polar	33892256
N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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](O)C[C@@H]4C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	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 - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ly6-0385980000-5995781cc4339ad4d582	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-1120139000-3d45785e8f1a61602e52	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine GC-MS ("N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine,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 - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 10V, Positive-QTOF	splash10-00e9-9000560000-93ea0ff5e11728a73a46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 20V, Positive-QTOF	splash10-00di-9000300000-cfa1998a277cdbf684f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 40V, Positive-QTOF	splash10-00di-9001000000-2c832f31a929e04bba4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 10V, Negative-QTOF	splash10-004i-1000490000-f9b2d5e70532870eb99c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 20V, Negative-QTOF	splash10-001j-3000920000-7ab2abeb4e7f4e0c8853	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 40V, Negative-QTOF	splash10-00e9-9202100000-4373117d5d9396949b98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 10V, Positive-QTOF	splash10-001i-0000390000-7b2b67a5ea2b8443c028	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 20V, Positive-QTOF	splash10-0mnm-1019300000-2e07cc7666692572baea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 40V, Positive-QTOF	splash10-004i-7039000000-78b504742f8930c5f607	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 10V, Negative-QTOF	splash10-004i-0000090000-061b3bd6326bc2eff56d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 20V, Negative-QTOF	splash10-004i-4000890000-9743333b93bfcbf19b3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine 40V, Negative-QTOF	splash10-00fr-9000120000-67cf97746d88e1be0e1a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0.75 +/- 1.58 nmol/g dry feces	Not Specified	Not Specified	Normal	22664055	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022998

KNApSAcK ID

Not Available

Chemspider ID

2299095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6663

PubChem Compound

3034666

PDB ID

Not Available

ChEBI ID

205734

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

Kato T, Yoneda M, Nakamura K, Makino I: Enzymatic determination of serum 3 alpha-sulfated bile acids concentration with bile acid 3 alpha-sulfate sulfohydrolase. Dig Dis Sci. 1996 Aug;41(8):1564-70. [PubMed:8769280 ]
Goto T, Myint KT, Sato K, Wada O, Kakiyama G, Iida T, Hishinuma T, Mano N, Goto J: LC/ESI-tandem mass spectrometric determination of bile acid 3-sulfates in human urine 3beta-Sulfooxy-12alpha-hydroxy-5beta-cholanoic acid is an abundant nonamidated sulfate. J Chromatogr B Analyt Technol Biomed Life Sci. 2007 Feb 1;846(1-2):69-77. Epub 2006 Sep 1. [PubMed:16949895 ]

Enzymes

Enzyme Details

1. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Enzyme Details

2. Glycine N-acyltransferase-like protein 1

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers an acyl group to the N-terminus of glutamine. Can use phenylacetyl-CoA as an acyl donor.
Gene Name:: GLYATL1
Uniprot ID:: Q969I3
Molecular weight:: 35100.895

Enzyme Details

3. Glycine N-acyltransferase-like protein 2

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers the acyl group to the N-terminus of glycine. Conjugates numerous substrates, such as arachidonoyl-CoA and saturated medium and long-chain acyl-CoAs ranging from chain-length C8:0-CoA to C18:0-CoA, to form a variety of N-acylglycines. Shows a preference for monounsaturated fatty acid oleoyl-CoA (C18:1-CoA) as an acyl donor. Does not exhibit any activity toward C22:6-CoA and chenodeoxycholoyl-CoA, nor toward serine or alanine.
Gene Name:: GLYATL2
Uniprot ID:: Q8WU03
Molecular weight:: 34277.055

Enzyme Details

4. Glycine N-acyltransferase-like protein 3

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Acyltransferase which transfers the acyl group to the N- terminus of glycine
Gene Name:: GLYATL3
Uniprot ID:: Q5SZD4
Molecular weight:: 32703.3

Showing metabocard for N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine (HMDB0002409)

MOL for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

3D MOL for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

3D SDF for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

3D-SDF for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

PDB for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

3D PDB for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

SMILES for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

INCHI for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

Structure for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

3D Structure for HMDB0002409 (N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes