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

enzymes (1)transporters (8) Show 9 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002504

Secondary Accession Numbers

HMDB02504

Metabolite Identification

Common Name

3-Sulfodeoxycholic acid

Description

3-Sulfodeoxycholic acid, also known as 3-sulphodeoxycholate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review a significant number of articles have been published on 3-Sulfodeoxycholic acid.

Structure

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

Untitled Document-14
  Mrv0541 02231219332D          

 35 38  0  0  0  0            999 V2000
   -2.4604   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0314   -1.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -1.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -0.8633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120   -0.8633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1515    1.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9585    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -2.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -1.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -2.1008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -2.8153    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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 13 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 28  1  6  0  0  0
 17 18  1  1  0  0  0
  5 29  1  1  0  0  0
  4 30  1  1  0  0  0
  9 31  1  1  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
M  END

HMDB0002504
     RDKit          3D
3-Sulfodeoxycholic acid
 69 72  0  0  0  0  0  0  0  0999 V2000
   -4.3926   -0.6734    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    0.3280    0.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6907   -0.2904   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -0.8436   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606    0.1226   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    1.3418   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906   -0.2692   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    1.0511    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8544    1.7821    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.2661    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    0.9456    0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7928    0.2081    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.2026   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0011    1.4816   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.4721   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.0273   -0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3589   -0.0124    1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2757    0.3125    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6393    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1688    0.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2545    0.7372    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    0.1117   -1.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7605    0.9904   -1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.3486   -1.7576 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3108    1.4430   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857   -0.5631   -2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133   -0.5199   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1819   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.2496   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.8612   -0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9501   -2.1882    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.8222    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.6501    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.3546    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    1.1051    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.5007   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.1087   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020   -1.6564   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161   -1.4000   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923   -0.3633    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    1.8024   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    2.8864    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6670    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.3904    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    2.1300    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.8442    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.8261    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.3569   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.5279   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.2343   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -1.5719   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.0209   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -1.0159    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.4666    3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2267    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    0.5332    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.7440    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.9772    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    1.1126    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    1.6087   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.8569   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -0.1330    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.7250   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.6077   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1078   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -1.6731   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.0266    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -2.1595    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.4884    0.3845 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
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 23 24  1  0
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 29 30  1  0
 30 31  1  1
 12  8  1  0
 30 16  1  0
 17 11  1  0
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  1 34  1  0
  2 35  1  1
  3 36  1  0
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 29 65  1  0
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 31 67  1  0
 31 68  1  0
 31 69  1  0
M  END

Untitled Document-14
  Mrv0541 02231219332D          

 35 38  0  0  0  0            999 V2000
   -2.4604   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0314   -1.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7459   -0.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -1.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -0.8633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1120   -0.8633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1120   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3170   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1515    1.0012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9585    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    1.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    2.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6038    1.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5245   -1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8893   -2.1008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -1.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -2.8153    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
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 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
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  2 24  1  6  0  0  0
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 13 26  1  6  0  0  0
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 18 28  1  6  0  0  0
 17 18  1  1  0  0  0
  5 29  1  1  0  0  0
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 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002504

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)C1[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22?,23+/m1/s1

> <INCHI_KEY>
WSBVSABEAXNERB-JNLBVXOESA-N

> <FORMULA>
C23H38O7S

> <MOLECULAR_WEIGHT>
458.609

> <EXACT_MASS>
458.23382426

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.137614767977155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.984839187829279

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.60473577038523

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5139727649978099

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5913412052042147

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
114.79049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002504
     RDKit          3D
3-Sulfodeoxycholic acid
 69 72  0  0  0  0  0  0  0  0999 V2000
   -4.3926   -0.6734    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    0.3280    0.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6907   -0.2904   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -0.8436   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606    0.1226   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    1.3418   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906   -0.2692   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    1.0511    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8544    1.7821    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.2661    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    0.9456    0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7928    0.2081    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.2026   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0011    1.4816   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.4721   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.0273   -0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3589   -0.0124    1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2757    0.3125    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6393    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1688    0.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2545    0.7372    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    0.1117   -1.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7605    0.9904   -1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.3486   -1.7576 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3108    1.4430   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857   -0.5631   -2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133   -0.5199   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1819   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.2496   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.8612   -0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9501   -2.1882    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.8222    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.6501    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.3546    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    1.1051    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.5007   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.1087   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020   -1.6564   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161   -1.4000   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923   -0.3633    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    1.8024   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    2.8864    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6670    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.3904    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    2.1300    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.8442    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.8261    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.3569   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.5279   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.2343   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -1.5719   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.0209   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -1.0159    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.4666    3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2267    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    0.5332    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.7440    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.9772    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    1.1126    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    1.6087   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.8569   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -0.1330    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.7250   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.6077   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1078   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -1.6731   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.0266    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -2.1595    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.4884    0.3845 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  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
 12  8  1  0
 30 16  1  0
 17 11  1  0
 30 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 13 48  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  6
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  1
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-14                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.593  -2.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.593  -3.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.259  -4.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.925  -3.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.925  -2.381   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.259  -1.611   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.592  -4.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.742  -3.921   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.742  -2.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.592  -1.611   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.076  -1.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.076  -0.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.742   0.699   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.592  -0.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.540  -2.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.445  -0.841   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.540   0.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.016   1.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.523   2.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.999   3.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.505   3.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.903   5.461   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.594   2.885   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.926  -4.691   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.193  -3.099   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       0.742   2.239   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       2.846  -2.945   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       2.927   2.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.925  -0.841   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -1.925  -5.461   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.831  -3.471   0.000  0.00  0.00           H+0
HETATM   32  S   UNK     0      -7.260  -3.921   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      -6.490  -2.588   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.594  -3.151   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.030  -5.255   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   30                                             
CONECT    5    4    6   10   29                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   31                                             
CONECT   10    9    5   14   25                                             
CONECT   11    9   12   15   27                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   19   28   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    2   32                                                       
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   11                                                            
CONECT   28   18                                                            
CONECT   29    5                                                            
CONECT   30    4                                                            
CONECT   31    9                                                            
CONECT   32   24   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0002504
HETATM    1  C1  UNL     1      -4.393  -0.673   1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.313   0.328   0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.691  -0.290  -1.019  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.090  -0.844  -1.062  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.161   0.123  -0.859  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.930   1.342  -0.717  1.00  0.00           O  
HETATM    7  O2  UNL     1      -8.491  -0.269  -0.813  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.990   1.051   0.236  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.854   1.782   1.576  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.566   1.266   2.179  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.772   0.946   0.975  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.793   0.208   0.092  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.155   0.203  -1.275  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.001   1.482  -1.791  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.169  -0.472  -1.269  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.093  -0.027  -0.189  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.359  -0.012   1.159  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.276   0.313   2.287  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.671   0.639   1.911  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.289  -0.169   0.836  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.255   0.737   0.097  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.864   0.112  -1.112  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.761   0.990  -1.666  1.00  0.00           O  
HETATM   24  S1  UNL     1       7.316   0.349  -1.758  1.00  0.00           S  
HETATM   25  O5  UNL     1       8.311   1.443  -1.946  1.00  0.00           O  
HETATM   26  O6  UNL     1       7.386  -0.563  -2.940  1.00  0.00           O  
HETATM   27  O7  UNL     1       7.713  -0.520  -0.395  1.00  0.00           O  
HETATM   28  C20 UNL     1       3.694  -0.182  -2.063  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.890  -1.250  -1.399  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.315  -0.861  -0.073  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.950  -2.188   0.614  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.480  -0.822   1.698  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.053  -1.650   1.030  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.901  -0.355   2.346  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.063   1.105   0.538  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.552   0.501  -1.800  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.975  -1.109  -1.263  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.202  -1.656  -0.284  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.216  -1.400  -2.028  1.00  0.00           H  
HETATM   40  H9  UNL     1      -8.892  -0.363   0.127  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.056   1.802  -0.565  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.740   2.886   1.389  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.721   1.667   2.223  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.679   0.390   2.817  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.101   2.130   2.739  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.488   1.844   0.391  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.876  -0.826   0.435  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.824  -0.357  -1.957  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.193   1.528  -2.383  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.665  -0.234  -2.256  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.005  -1.572  -1.263  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.388   1.021  -0.393  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.092  -1.016   1.373  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.243  -0.467   3.105  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.844   1.227   2.797  1.00  0.00           H  
HETATM   56  H25 UNL     1       3.304   0.533   2.840  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.732   1.744   1.682  1.00  0.00           H  
HETATM   58  H27 UNL     1       3.932  -0.977   1.290  1.00  0.00           H  
HETATM   59  H28 UNL     1       4.986   1.113   0.827  1.00  0.00           H  
HETATM   60  H29 UNL     1       3.632   1.609  -0.262  1.00  0.00           H  
HETATM   61  H30 UNL     1       5.307  -0.857  -0.822  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.345  -0.133   0.439  1.00  0.00           H  
HETATM   63  H32 UNL     1       3.094   0.725  -2.255  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.151  -0.608  -2.971  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.598  -2.108  -1.198  1.00  0.00           H  
HETATM   66  H35 UNL     1       2.089  -1.673  -2.015  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.590  -3.027   0.207  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.183  -2.159   1.693  1.00  0.00           H  
HETATM   69  H38 UNL     1       0.913  -2.488   0.385  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    8   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    6    7
CONECT    7   40
CONECT    8    9   12   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   17   46
CONECT   12   13   47
CONECT   13   14   15   48
CONECT   14   49
CONECT   15   16   50   51
CONECT   16   17   30   52
CONECT   17   18   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   30   58
CONECT   21   22   59   60
CONECT   22   23   28   61
CONECT   23   24
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   62
CONECT   28   29   63   64
CONECT   29   30   65   66
CONECT   30   31
CONECT   31   67   68   69
END

HMDB0002504
     RDKit          3D
3-Sulfodeoxycholic acid
 69 72  0  0  0  0  0  0  0  0999 V2000
   -4.3926   -0.6734    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    0.3280    0.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6907   -0.2904   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0905   -0.8436   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606    0.1226   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    1.3418   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4906   -0.2692   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    1.0511    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8544    1.7821    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.2661    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    0.9456    0.9746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7928    0.2081    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    0.2026   -1.2748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0011    1.4816   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.4721   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.0273   -0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3589   -0.0124    1.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2757    0.3125    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6393    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.1688    0.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2545    0.7372    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    0.1117   -1.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7605    0.9904   -1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.3486   -1.7576 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3108    1.4430   -1.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3857   -0.5631   -2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133   -0.5199   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1819   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.2496   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -0.8612   -0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9501   -2.1882    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.8222    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -1.6501    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.3546    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629    1.1051    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    0.5007   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746   -1.1087   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020   -1.6564   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161   -1.4000   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8923   -0.3633    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    1.8024   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    2.8864    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    1.6670    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785    0.3904    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    2.1300    2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    1.8442    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760   -0.8261    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.3569   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.5279   -2.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.2343   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -1.5719   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.0209   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -1.0159    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -0.4666    3.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.2267    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    0.5332    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.7440    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -0.9772    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862    1.1126    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    1.6087   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -0.8569   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -0.1330    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.7250   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.6077   -2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1078   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -1.6731   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -3.0266    0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833   -2.1595    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.4884    0.3845 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  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
 12  8  1  0
 30 16  1  0
 17 11  1  0
 30 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  1
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  7 40  1  0
  8 41  1  6
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  6
 12 47  1  0
 13 48  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  6
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  1
 27 62  1  0
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Sulfodeoxycholate	Generator
3-Sulphodeoxycholate	Generator
3-Sulphodeoxycholic acid	Generator
Deoxycholic acid 3-sulfate	HMDB
Deoxycholic acid 3-sulphate	HMDB
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,16S)-16-Hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	Generator, HMDB
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,16S)-16-Hydroxy-2-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	Generator, HMDB
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,16S)-16-Hydroxy-2-methyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid	Generator, HMDB

Chemical Formula

C₂₃H₃₈O₇S

Average Molecular Weight

458.609

Monoisotopic Molecular Weight

458.23382426

IUPAC Name

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

Traditional Name

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

CAS Registry Number

67030-48-2

SMILES

[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)C1[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22?,23+/m1/s1

InChI Key

WSBVSABEAXNERB-JNLBVXOESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
12-hydroxysteroid
Hydroxysteroid
Sulfated fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
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
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 22664055)
Urine (PMID: 32966057)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002504)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002504)

Source

Endogenous

Endogenous (HMDB: HMDB0002504)

Animal

Animal (HMDB: HMDB0002504)

Exogenous

Food

Food (HMDB: HMDB0002504)

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: HMDB0002504)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002504)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002504)

Lipid metabolism pathway (HMDB: HMDB0002504)

Cellular process

Cell signaling (HMDB: HMDB0002504)

Biochemical process

Lipid transport (HMDB: HMDB0002504)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002504)

Molecular messenger

Signaling molecule (HMDB: HMDB0002504)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002504)

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	0.0068 g/L	ALOGPS
logP	0.25	ALOGPS
logP	1.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.79 m³·mol⁻¹	ChemAxon
Polarizability	50.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	202.374	31661259
DarkChem	[M-H]-	197.012	31661259
DeepCCS	[M-2H]-	255.914	30932474
DeepCCS	[M+Na]+	229.686	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	206.9	32859911
AllCCS	[M+HCOO]-	208.8	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.	7.05 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1754 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.4 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	65.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3008.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	569.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	716.8 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	711.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1224.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	571.3 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	1778.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	249.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.0 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	138.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Sulfodeoxycholic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)C1[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O	5145.7	Standard polar	33892256
3-Sulfodeoxycholic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)C1[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O	3532.1	Standard non polar	33892256
3-Sulfodeoxycholic acid	[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)C1[C@@H](O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O	3906.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Sulfodeoxycholic acid,1TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@]12C	3694.7	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@]12C	3659.9	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]12C	3723.3	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@]12C	3650.1	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,2TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]12C	3702.8	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,2TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]12C	3678.5	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]12C	3658.8	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]12C	4040.4	Standard non polar	33892256
3-Sulfodeoxycholic acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C)CC[C@]12C	4455.5	Standard polar	33892256
3-Sulfodeoxycholic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@]12C	3976.3	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@]12C	3898.5	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]12C	3926.9	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O)CC[C@]12C	4159.3	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,2TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]12C	4168.7	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]12C	4098.0	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]12C	4321.1	Semi standard non polar	33892256
3-Sulfodeoxycholic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]12C	4884.1	Standard non polar	33892256
3-Sulfodeoxycholic acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]2C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]2CC[C@@H]2C[C@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@]12C	4564.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sulfodeoxycholic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002v-0658900000-0a33233e6e2577e6f789	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sulfodeoxycholic acid GC-MS (2 TMS) - 70eV, Positive	splash10-000i-1122390000-ae7bf852c15966093e7a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Sulfodeoxycholic 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 10V, Positive-QTOF	splash10-052f-0003900000-cbad9c4fb9b8f1cbb6fe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 20V, Positive-QTOF	splash10-01ox-0009200000-772c27f4890fa72bcedf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 40V, Positive-QTOF	splash10-014i-6279100000-40edc0c407a59d2c3484	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 10V, Negative-QTOF	splash10-0a4i-0002900000-2e4bf8aa360c146ba867	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 20V, Negative-QTOF	splash10-0a4i-2009300000-628af0b8dba3dd0b3553	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 40V, Negative-QTOF	splash10-0a59-9006000000-71659c7f06a5bd42f29a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 10V, Positive-QTOF	splash10-0a4l-0002900000-f9c35a7e97e02bbaab4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 20V, Positive-QTOF	splash10-0006-0039100000-3bfcdd4ad74a20385baa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 40V, Positive-QTOF	splash10-0a4i-9266000000-16c5139e4c5f6550f43e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 10V, Negative-QTOF	splash10-0a4r-0000900000-0038f7a5f904434d7193	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 20V, Negative-QTOF	splash10-0a4i-1000900000-0fa1bf20eab8eb533c4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sulfodeoxycholic acid 40V, Negative-QTOF	splash10-052k-6009200000-47875fa725f07833a1c7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Feces	Detected and Quantified	9.36 +/- 15.51 nmol/g dry feces	Not Specified	Not Specified	Normal	22664055	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023018

KNApSAcK ID

Not Available

Chemspider ID

17216207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22833601

PDB ID

Not Available

ChEBI ID

88888

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

Not Available

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 3-Sulfodeoxycholic acid (HMDB0002504)

MOL for HMDB0002504 (3-Sulfodeoxycholic acid)

3D MOL for HMDB0002504 (3-Sulfodeoxycholic acid)

3D SDF for HMDB0002504 (3-Sulfodeoxycholic acid)

3D-SDF for HMDB0002504 (3-Sulfodeoxycholic acid)

PDB for HMDB0002504 (3-Sulfodeoxycholic acid)

3D PDB for HMDB0002504 (3-Sulfodeoxycholic acid)

SMILES for HMDB0002504 (3-Sulfodeoxycholic acid)

INCHI for HMDB0002504 (3-Sulfodeoxycholic acid)

Structure for HMDB0002504 (3-Sulfodeoxycholic acid)

3D Structure for HMDB0002504 (3-Sulfodeoxycholic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References

References