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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

Expected but not Quantified

Creation Date

2006-05-22 14:17:52 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002421

Secondary Accession Numbers

HMDB02421

Metabolite Identification

Common Name

7-Sulfocholic acid

Description

7-Sulfocholic acid, also known as 7-sulfocholate or cholic acid 7-sulfate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 7-Sulfocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 02231219322D          

 38 41  0  0  1  0            999 V2000
   10.5931   -6.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5931   -6.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1657   -6.8671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8952   -7.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4519   -7.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3781   -5.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8952   -5.6379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1657   -6.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -7.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460   -6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -8.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4519   -8.0962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1657   -8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -4.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5931   -5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519   -6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -4.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   -4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2409   -4.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -7.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -8.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1657   -7.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -6.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931   -7.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -6.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -8.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5134   -3.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091   -4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5623   -8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -8.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703   -9.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059   -9.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9633   -9.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1883  -10.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 28  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 26  1  6  0  0  0
 11  4  1  0  0  0  0
  4 27  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 29  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 25 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 12 30  1  1  0  0  0
 31 22  2  0  0  0  0
  7 32  1  6  0  0  0
 11 33  1  6  0  0  0
 25 34  1  6  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
M  END

HMDB0002421
     RDKit          3D
7-Sulfocholic acid
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1913    1.4194   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.6542   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2661   -0.2738    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.2126    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    0.7613    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745    0.5745   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    1.5604    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.2228   -0.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2476   -0.6650   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -1.2694   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.5847   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1593   -1.0641   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6042    0.0626    0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7373   -0.0683    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.1859    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9675    1.5580    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.5203    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5645   -1.9613    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0603    0.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6256   -1.2748    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.0472    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    2.4614    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.8695    0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3902    4.1531    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.9580   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.4925   -0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1570   -0.2523   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.3749   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6930   -1.7950   -2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -3.3037   -3.0346 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3000   -3.4282   -4.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -3.5606   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -4.5203   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    2.1835   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.7540   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    2.0558   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.4933    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.9361    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0761    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.9606    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.6777    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328    2.5552    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    1.1434   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -0.0187   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.4132   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.9448   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.3540   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    0.4999   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.9584    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.0596    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.0041    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.7644    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.2290    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    1.8663    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.1751    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.6870    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -2.2951   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.2292    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.5746    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -2.0686    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7324    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    1.0018    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.6805    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    3.0945    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    2.9815    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    4.8060    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    2.2045   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.1985   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    0.3228   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.6810   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    0.4156   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -2.2440   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -4.5442   -1.5008 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
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 17  8  1  0
 26 19  1  0
 17 11  1  0
 28 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
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 14 51  1  0
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 15 53  1  1
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  1
 33 73  1  0
M  END


  Mrv0541 02231219322D          

 38 41  0  0  1  0            999 V2000
   10.5931   -6.0582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5931   -6.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1657   -6.8671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8952   -7.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4519   -7.2635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3781   -5.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8952   -5.6379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1657   -6.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -7.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460   -6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -8.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4519   -8.0962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1657   -8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -4.9638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5931   -5.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519   -6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8134   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1157   -4.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248   -4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   -4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2409   -4.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -7.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   -8.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1657   -7.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -6.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5931   -7.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -6.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -8.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5134   -3.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091   -4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5623   -8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580   -8.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703   -9.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059   -9.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9633   -9.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1883  -10.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1 15  1  1  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 28  1  6  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  1  0  0  0  0
  3 26  1  6  0  0  0
 11  4  1  0  0  0  0
  4 27  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 29  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 25 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 12 30  1  1  0  0  0
 31 22  2  0  0  0  0
  7 32  1  6  0  0  0
 11 33  1  6  0  0  0
 25 34  1  6  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002421

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
RRVLNNMINXAIKC-OELDTZBJSA-N

> <FORMULA>
C24H40O8S

> <MOLECULAR_WEIGHT>
488.635

> <EXACT_MASS>
488.244388946

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.298366286328736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
1.247108157079624

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.475009027937047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0279440156027633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2888267438782416

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
120.78109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholic acid 7-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002421
     RDKit          3D
7-Sulfocholic acid
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1913    1.4194   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.6542   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2661   -0.2738    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.2126    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    0.7613    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745    0.5745   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    1.5604    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.2228   -0.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2476   -0.6650   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -1.2694   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.5847   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1593   -1.0641   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6042    0.0626    0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7373   -0.0683    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.1859    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9675    1.5580    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.5203    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5645   -1.9613    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0603    0.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6256   -1.2748    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.0472    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    2.4614    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.8695    0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3902    4.1531    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.9580   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.4925   -0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1570   -0.2523   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.3749   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6930   -1.7950   -2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -3.3037   -3.0346 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3000   -3.4282   -4.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -3.5606   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -4.5203   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    2.1835   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.7540   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    2.0558   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.4933    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.9361    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0761    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.9606    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.6777    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328    2.5552    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    1.1434   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -0.0187   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.4132   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.9448   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.3540   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    0.4999   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.9584    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.0596    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.0041    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.7644    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.2290    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    1.8663    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.1751    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.6870    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -2.2951   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.2292    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.5746    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -2.0686    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7324    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    1.0018    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.6805    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    3.0945    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    2.9815    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    4.8060    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    2.2045   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.1985   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    0.3228   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.6810   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    0.4156   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -2.2440   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -4.5442   -1.5008 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
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 17  8  1  0
 26 19  1  0
 17 11  1  0
 28 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  6
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  1
 33 73  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      19.774 -11.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.774 -12.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.109 -12.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.471 -13.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.777 -13.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.239 -10.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.471 -10.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.109 -11.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.239 -13.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.112 -12.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.471 -15.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.777 -15.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.109 -15.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.239  -9.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.774  -9.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.777 -12.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.475 -12.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.918  -9.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.616  -8.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.475 -15.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.833  -8.570   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.251  -8.422   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.583  -9.133   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.113 -13.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.113 -15.113   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      17.109 -14.358   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      18.471 -12.019   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      19.774 -14.358   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      21.239 -12.375   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      15.765 -16.637   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      25.225  -6.603   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.750  -9.107   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      19.716 -15.840   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.242 -15.784   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      20.291 -17.342   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      18.678 -17.917   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.332 -17.231   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.885 -18.919   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   15                                             
CONECT    2    1    4    9   28                                             
CONECT    3    8    5    4   26                                             
CONECT    4    2    3   11   27                                             
CONECT    5    3   12   16   17                                             
CONECT    6    1   10   14   29                                             
CONECT    7    1    8   32                                                  
CONECT    8    3    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9                                                       
CONECT   11    4   13   33                                                  
CONECT   12    5   20   13   30                                             
CONECT   13   11   12                                                       
CONECT   14    6   19   21                                                  
CONECT   15    1                                                            
CONECT   16    5                                                            
CONECT   17    5   24                                                       
CONECT   18   19   22                                                       
CONECT   19   14   18                                                       
CONECT   20   12   25                                                       
CONECT   21   14                                                            
CONECT   22   18   23   31                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   20   24   34                                                  
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30   12                                                            
CONECT   31   22                                                            
CONECT   32    7                                                            
CONECT   33   11   35                                                       
CONECT   34   25                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0002421
HETATM    1  C1  UNL     1       4.191   1.419  -1.066  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.456   0.654  -0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.266  -0.274   0.755  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.418   0.213   1.557  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.589   0.761   0.911  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.875   0.575  -0.279  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.474   1.560   1.658  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.179   0.223  -0.581  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.248  -0.665  -1.806  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.836  -1.269  -1.922  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.108  -0.585  -0.864  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.159  -1.064  -0.339  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.604   0.063   0.617  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.737  -0.068   1.825  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.710   0.186   1.458  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.968   1.558   1.462  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.179  -0.520   0.246  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.564  -1.961   0.509  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.059   0.060   0.850  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.626  -1.275   1.274  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.411   1.047   1.927  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.077   2.461   1.602  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.854   2.870   0.372  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.390   4.153   0.027  1.00  0.00           O  
HETATM   25  C21 UNL     1      -3.506   1.958  -0.743  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.704   0.493  -0.474  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.157  -0.252  -1.644  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.225  -1.375  -1.338  1.00  0.00           C  
HETATM   29  O5  UNL     1      -1.693  -1.795  -2.578  1.00  0.00           O  
HETATM   30  S1  UNL     1      -2.213  -3.304  -3.035  1.00  0.00           S  
HETATM   31  O6  UNL     1      -2.300  -3.428  -4.524  1.00  0.00           O  
HETATM   32  O7  UNL     1      -3.576  -3.561  -2.475  1.00  0.00           O  
HETATM   33  O8  UNL     1      -1.186  -4.520  -2.492  1.00  0.00           O  
HETATM   34  H1  UNL     1       4.874   2.183  -0.652  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.734   0.754  -1.732  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.455   2.056  -1.666  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.186   1.493   0.739  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.691  -0.936   1.460  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.734  -1.076   0.073  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.059   0.961   2.333  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.784  -0.678   2.183  1.00  0.00           H  
HETATM   42  H9  UNL     1       7.333   2.555   1.786  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.634   1.143  -0.952  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.473  -0.019  -2.707  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.031  -1.413  -1.788  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.443  -0.945  -2.927  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.862  -2.354  -1.912  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.015   0.500  -1.164  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.107  -1.958   0.347  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.345   1.060   0.151  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.875  -1.004   2.387  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.013   0.764   2.529  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.294  -0.229   2.335  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.358   1.866   2.328  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.651  -2.175   1.610  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.766  -2.687   0.168  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.456  -2.295  -0.055  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.104  -1.229   2.299  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.491  -1.575   0.614  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.865  -2.069   1.368  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.015   0.732   2.891  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.536   1.002   2.030  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.013   2.680   1.487  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.457   3.094   2.436  1.00  0.00           H  
HETATM   65  H32 UNL     1      -4.932   2.982   0.564  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.535   4.806   0.749  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.174   2.205  -1.608  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.476   2.198  -1.106  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.787   0.323  -0.346  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.012  -0.681  -2.227  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.630   0.416  -2.385  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.874  -2.244  -1.018  1.00  0.00           H  
HETATM   73  H40 UNL     1      -1.145  -4.544  -1.501  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    8   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7   42
CONECT    8    9   17   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   17   48
CONECT   12   13   28   49
CONECT   13   14   19   50
CONECT   14   15   51   52
CONECT   15   16   17   53
CONECT   16   54
CONECT   17   18
CONECT   18   55   56   57
CONECT   19   20   21   26
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72
CONECT   29   30
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33   73
END

HMDB0002421
     RDKit          3D
7-Sulfocholic acid
 73 76  0  0  0  0  0  0  0  0999 V2000
    4.1913    1.4194   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.6542   -0.0087 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2661   -0.2738    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.2126    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    0.7613    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745    0.5745   -0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    1.5604    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.2228   -0.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2476   -0.6650   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -1.2694   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.5847   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1593   -1.0641   -0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6042    0.0626    0.6167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7373   -0.0683    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    0.1859    1.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9675    1.5580    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.5203    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5645   -1.9613    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0603    0.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6256   -1.2748    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.0472    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769    2.4614    1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    2.8695    0.3718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3902    4.1531    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.9580   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.4925   -0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1570   -0.2523   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -1.3749   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6930   -1.7950   -2.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -3.3037   -3.0346 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3000   -3.4282   -4.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -3.5606   -2.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -4.5203   -2.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    2.1835   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    0.7540   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549    2.0558   -1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.4933    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   -0.9361    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.0761    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.9606    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.6777    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328    2.5552    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    1.1434   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -0.0187   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -1.4132   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.9448   -2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.3540   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    0.4999   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -1.9584    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.0596    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.0041    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    0.7644    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.2290    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    1.8663    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.1751    1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.6870    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558   -2.2951   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -1.2292    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.5746    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -2.0686    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.7324    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    1.0018    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.6805    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    3.0945    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    2.9815    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    4.8060    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741    2.2045   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.1985   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    0.3228   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.6810   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    0.4156   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -2.2440   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -4.5442   -1.5008 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
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 17  8  1  0
 26 19  1  0
 17 11  1  0
 28 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  1
 13 50  1  6
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  1
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  1
 27 70  1  0
 27 71  1  0
 28 72  1  1
 33 73  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Sulfocholate	Generator
7-Sulphocholate	Generator
7-Sulphocholic acid	Generator
3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oate	HMDB
3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oic acid	HMDB
Cholic acid 7-sulfate	HMDB
Cholic acid 7-sulphate	HMDB

Chemical Formula

C₂₄H₄₀O₈S

Average Molecular Weight

488.635

Monoisotopic Molecular Weight

488.244388946

IUPAC Name

(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

Traditional Name

cholic acid 7-sulfate

CAS Registry Number

60320-05-0

SMILES

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

InChI Identifier

InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChI Key

RRVLNNMINXAIKC-OELDTZBJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-hydroxysteroid
12-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C24 bile acids, alcohols, and derivatives (LMST04010444 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002421)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002421)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002421)

Source

Endogenous

Endogenous (HMDB: HMDB0002421)

Animal

Animal (HMDB: HMDB0002421)

Exogenous

Food

Food (HMDB: HMDB0002421)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0002421)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002421)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002421)

Lipid metabolism pathway (HMDB: HMDB0002421)

Cellular process

Cell signaling (HMDB: HMDB0002421)

Biochemical process

Lipid transport (HMDB: HMDB0002421)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002421)

Molecular messenger

Signaling molecule (HMDB: HMDB0002421)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002421)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	211.062	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001892

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.097 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	1.25	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.78 m³·mol⁻¹	ChemAxon
Polarizability	52.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	245.51	30932474
DeepCCS	[M+Na]+	219.676	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	215.2	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	210.9	32859911
AllCCS	[M+Na-2H]-	212.8	32859911
AllCCS	[M+HCOO]-	215.1	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.	6.34 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0381 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.1 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	105.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2819.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	198.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	607.1 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	613.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	129.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1032.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1728.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	451.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	213.4 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	174.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Sulfocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O	4795.1	Standard polar	33892256
7-Sulfocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O	3659.3	Standard non polar	33892256
7-Sulfocholic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O	4089.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Sulfocholic acid,1TMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	3725.9	Semi standard non polar	33892256
7-Sulfocholic acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	3725.9	Semi standard non polar	33892256
7-Sulfocholic acid,1TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	3714.7	Semi standard non polar	33892256
7-Sulfocholic acid,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3782.4	Semi standard non polar	33892256
7-Sulfocholic acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	3662.8	Semi standard non polar	33892256
7-Sulfocholic acid,2TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	3672.7	Semi standard non polar	33892256
7-Sulfocholic acid,2TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3738.1	Semi standard non polar	33892256
7-Sulfocholic acid,2TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	3658.3	Semi standard non polar	33892256
7-Sulfocholic acid,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3747.2	Semi standard non polar	33892256
7-Sulfocholic acid,2TMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3715.5	Semi standard non polar	33892256
7-Sulfocholic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	3635.8	Semi standard non polar	33892256
7-Sulfocholic acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3676.1	Semi standard non polar	33892256
7-Sulfocholic acid,3TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3699.9	Semi standard non polar	33892256
7-Sulfocholic acid,3TMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3683.6	Semi standard non polar	33892256
7-Sulfocholic acid,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	3641.5	Semi standard non polar	33892256
7-Sulfocholic acid,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4368.7	Standard non polar	33892256
7-Sulfocholic acid,4TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C	4315.9	Standard polar	33892256
7-Sulfocholic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	3950.6	Semi standard non polar	33892256
7-Sulfocholic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	3934.0	Semi standard non polar	33892256
7-Sulfocholic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	3973.3	Semi standard non polar	33892256
7-Sulfocholic acid,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	3986.2	Semi standard non polar	33892256
7-Sulfocholic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4165.0	Semi standard non polar	33892256
7-Sulfocholic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4122.2	Semi standard non polar	33892256
7-Sulfocholic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4181.6	Semi standard non polar	33892256
7-Sulfocholic acid,2TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O	4144.3	Semi standard non polar	33892256
7-Sulfocholic acid,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4161.2	Semi standard non polar	33892256
7-Sulfocholic acid,2TBDMS,isomer #6	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4166.1	Semi standard non polar	33892256
7-Sulfocholic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O	4327.2	Semi standard non polar	33892256
7-Sulfocholic acid,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4343.3	Semi standard non polar	33892256
7-Sulfocholic acid,3TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4340.1	Semi standard non polar	33892256
7-Sulfocholic acid,3TBDMS,isomer #4	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4324.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Sulfocholic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-0121900000-70c326328fdb783e0933	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Sulfocholic acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3220169000-21b5c0713cd0c578b9d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Sulfocholic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Sulfocholic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Negative-QTOF	splash10-000i-0000900000-1aebe407b6917d40df3d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Negative-QTOF	splash10-000i-0000900000-1434a2954db21a09f3f3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Negative-QTOF	splash10-000i-2000900000-199b29472c494b0cf9b7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Positive-QTOF	splash10-0fk9-0002900000-7d1e819c3546341575d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Positive-QTOF	splash10-00dl-0009300000-90bef343ed53d62e61e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Positive-QTOF	splash10-0900-2119400000-826fc58377e26f7f2f48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Negative-QTOF	splash10-000i-0001900000-696c3c06f647f9bc0bb2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Negative-QTOF	splash10-000i-1007900000-07c7fe1f15ecd9c874fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Negative-QTOF	splash10-0a4r-9007200000-1149bb512b8a199f3c3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Negative-QTOF	splash10-000i-0000900000-968cf9666754059073d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Negative-QTOF	splash10-00kr-0000900000-192e912cb6307b653e59	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Negative-QTOF	splash10-000i-3007900000-033ae0e79d7cbcc6056e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 10V, Positive-QTOF	splash10-0fe0-0002900000-bc5a4b3fe68d55e02162	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 20V, Positive-QTOF	splash10-014i-1009300000-a1f886ba6bc5c4ab97ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Sulfocholic acid 40V, Positive-QTOF	splash10-0a4s-9333100000-8a82dd508d1f7ecf50c1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB022999

KNApSAcK ID

Not Available

Chemspider ID

404001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6673

PubChem Compound

459070

PDB ID

Not Available

ChEBI ID

Not Available

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

Goto J, Kato H, Saruta Y, Nambara T: Studies on steroids. CLXX. Separation and determination of bile acid 3-sulfates in human bile by high-performance liquid chromatography. J Chromatogr. 1981 Nov 13;226(1):13-24. [PubMed:7320139 ]
Goto J, Chikai T, Nambara T: Studies on steroids. CCXXVII. Separation and determination of bile acid 7- and 12-sulphates in urine by high-performance liquid chromatography with fluorescence labelling. J Chromatogr. 1987 Mar 20;415(1):45-52. [PubMed:3584362 ]
Eyssen HJ, Parmentier GG, Mertens JA: Sulfate bile acids in germ-free and conventional mice. Eur J Biochem. 1976 Jul 15;66(3):507-14. [PubMed:954753 ]

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 7-Sulfocholic acid (HMDB0002421)

MOL for HMDB0002421 (7-Sulfocholic acid)

3D MOL for HMDB0002421 (7-Sulfocholic acid)

3D SDF for HMDB0002421 (7-Sulfocholic acid)

3D-SDF for HMDB0002421 (7-Sulfocholic acid)

PDB for HMDB0002421 (7-Sulfocholic acid)

3D PDB for HMDB0002421 (7-Sulfocholic acid)

SMILES for HMDB0002421 (7-Sulfocholic acid)

INCHI for HMDB0002421 (7-Sulfocholic acid)

Structure for HMDB0002421 (7-Sulfocholic acid)

3D Structure for HMDB0002421 (7-Sulfocholic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References

References