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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 14:17:56 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002522

Secondary Accession Numbers

HMDB02522

Metabolite Identification

Common Name

Chenodeoxycholic acid sulfate

Description

Chenodeoxycholic acid sulfate, also known as chenodeoxycholate 7-monosulfate, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Chenodeoxycholic acid sulfate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02231219332D          

 37 40  0  0  1  0            999 V2000
   13.7295  -12.1785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1078  -12.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948  -12.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4642  -11.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3512  -11.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -9.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2758  -10.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4144   -9.8178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9993   -9.8178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6989  -10.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2758  -11.0660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6989  -11.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   -8.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6989   -8.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993  -11.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993   -9.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935  -10.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841   -9.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6785   -9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3401   -7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841  -11.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0874   -7.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   -7.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8931   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6086   -7.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -8.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686  -10.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686  -11.0660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2758   -9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3401   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372  -11.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4700   -7.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2758  -11.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989   -9.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7341   -8.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144  -10.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993  -10.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 26  1  1  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
 18  7  1  0  0  0  0
  7 29  1  1  0  0  0
 10  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 36  1  6  0  0  0
 16  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 37  1  6  0  0  0
 12 10  1  0  0  0  0
 10 34  1  1  0  0  0
 21 11  1  0  0  0  0
 11 33  1  1  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23 13  1  0  0  0  0
 13 35  1  6  0  0  0
 16 14  1  0  0  0  0
 19 17  1  0  0  0  0
 27 18  1  0  0  0  0
 25 20  1  0  0  0  0
 22 20  2  0  0  0  0
 30 20  1  0  0  0  0
 28 21  1  0  0  0  0
 24 23  1  0  0  0  0
 23 32  1  6  0  0  0
 25 24  1  0  0  0  0
 28 27  1  0  0  0  0
 28 31  1  6  0  0  0
  5 12  1  0  0  0  0
M  END

HMDB0002522
     RDKit          3D
Chenodeoxycholic acid sulfate
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.7224   -2.1442   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.6677   -0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0449   -0.2682    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.6652   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011   -0.2426    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -0.4584    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    0.3973    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -0.1644    0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6651    1.3591    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.9213    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    0.7097    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799    0.6736   -0.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7626    1.8502    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.4502   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    4.0560   -1.0220 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9542    4.3386   -2.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    4.8397   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    4.6592    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.3940    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    0.3278    0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0482    0.0612    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.2130    0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8224   -1.4290    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -2.4075    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.9667    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.9210    0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7853   -1.4169   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.6175    0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4722   -1.7287    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.4284   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.1987   -0.3715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6459    0.5453   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.6495    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -2.3647   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -2.6935   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.1536   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.7002    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    0.8533    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -0.1322   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158   -1.7575   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    1.4017    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.6426    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    1.8384    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.4988    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    2.5342   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    2.5832    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.2203    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.5024   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.6317    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    5.3748    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1283    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.2710    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    0.7382   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    0.9016    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    0.0967    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -1.1699   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -2.2860    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.9764   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -3.1523    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.8003    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.4550    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -0.6860   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -2.3965   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -1.5264   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.4100    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.6615    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.9613    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.2726   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.3667   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.2340   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.0226   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -0.2617   -2.3888 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  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31  8  1  0
 31 11  1  0
 28 12  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  1
 12 48  1  6
 13 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  1
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv0541 02231219332D          

 37 40  0  0  1  0            999 V2000
   13.7295  -12.1785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1078  -12.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948  -12.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4642  -11.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3512  -11.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -9.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2758  -10.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4144   -9.8178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9993   -9.8178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6989  -10.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2758  -11.0660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6989  -11.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   -8.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6989   -8.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993  -11.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993   -9.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935  -10.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841   -9.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6785   -9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3401   -7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841  -11.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0874   -7.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1935   -7.9415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8931   -7.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6086   -7.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144   -8.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686  -10.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686  -11.0660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2758   -9.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3401   -6.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1372  -11.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4700   -7.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2758  -11.8848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989   -9.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7341   -8.3232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4144  -10.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9993  -10.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 26  1  1  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
 18  7  1  0  0  0  0
  7 29  1  1  0  0  0
 10  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 36  1  6  0  0  0
 16  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 37  1  6  0  0  0
 12 10  1  0  0  0  0
 10 34  1  1  0  0  0
 21 11  1  0  0  0  0
 11 33  1  1  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23 13  1  0  0  0  0
 13 35  1  6  0  0  0
 16 14  1  0  0  0  0
 19 17  1  0  0  0  0
 27 18  1  0  0  0  0
 25 20  1  0  0  0  0
 22 20  2  0  0  0  0
 30 20  1  0  0  0  0
 28 21  1  0  0  0  0
 24 23  1  0  0  0  0
 23 32  1  6  0  0  0
 25 24  1  0  0  0  0
 28 27  1  0  0  0  0
 28 31  1  6  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002522

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20?,22+,23+,24-/m1/s1

> <INCHI_KEY>
DPVCTIYTPXYDMQ-HEGLNSLBSA-N

> <FORMULA>
C24H40O7S

> <MOLECULAR_WEIGHT>
472.635

> <EXACT_MASS>
472.249474324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.00689292299555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
2.633887981387241

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595943237448289

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9080245122913135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5595069318310886

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
119.26559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002522
     RDKit          3D
Chenodeoxycholic acid sulfate
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.7224   -2.1442   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.6677   -0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0449   -0.2682    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.6652   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011   -0.2426    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -0.4584    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    0.3973    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -0.1644    0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6651    1.3591    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.9213    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    0.7097    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799    0.6736   -0.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7626    1.8502    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.4502   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    4.0560   -1.0220 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9542    4.3386   -2.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    4.8397   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    4.6592    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.3940    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    0.3278    0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0482    0.0612    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.2130    0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8224   -1.4290    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -2.4075    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.9667    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.9210    0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7853   -1.4169   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.6175    0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4722   -1.7287    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.4284   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.1987   -0.3715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6459    0.5453   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.6495    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -2.3647   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -2.6935   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.1536   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.7002    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    0.8533    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -0.1322   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158   -1.7575   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    1.4017    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.6426    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    1.8384    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.4988    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    2.5342   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    2.5832    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.2203    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.5024   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.6317    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    5.3748    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1283    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.2710    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    0.7382   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    0.9016    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    0.0967    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -1.1699   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -2.2860    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.9764   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -3.1523    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.8003    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.4550    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -0.6860   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -2.3965   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -1.5264   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.4100    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.6615    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.9613    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.2726   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.3667   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.2340   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.0226   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -0.2617   -2.3888 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  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31  8  1  0
 31 11  1  0
 28 12  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  1
 12 48  1  6
 13 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  1
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  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  S   UNK     0      25.628 -22.733   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      26.335 -24.105   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      24.257 -23.439   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.000 -22.027   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.922 -21.362   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.040 -16.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.048 -19.098   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.040 -18.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.399 -18.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.705 -19.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.048 -20.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.705 -20.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.495 -16.323   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.705 -16.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.399 -21.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.399 -16.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.495 -18.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.757 -18.327   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.400 -17.614   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.502 -13.993   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.757 -21.413   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.896 -14.587   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.495 -14.824   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.800 -14.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.136 -14.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.040 -15.299   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.421 -19.098   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.421 -20.657   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.048 -17.614   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.502 -12.494   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.056 -21.428   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.144 -14.082   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      21.048 -22.185   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      23.705 -17.570   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      27.504 -15.537   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      25.040 -19.840   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      22.399 -19.840   0.000  0.00  0.00           H+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1   12                                                       
CONECT    6    8   13   14   26                                             
CONECT    7    9   11   18   29                                             
CONECT    8    6   10   17   36                                             
CONECT    9    7   16   10   37                                             
CONECT   10    8    9   12   34                                             
CONECT   11    7   21   33   15                                             
CONECT   12   10   15    5                                                  
CONECT   13    6   19   23   35                                             
CONECT   14    6   16                                                       
CONECT   15   11   12                                                       
CONECT   16    9   14                                                       
CONECT   17    8   19                                                       
CONECT   18    7   27                                                       
CONECT   19   13   17                                                       
CONECT   20   25   22   30                                                  
CONECT   21   11   28                                                       
CONECT   22   20                                                            
CONECT   23   13   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   20   24                                                       
CONECT   26    6                                                            
CONECT   27   18   28                                                       
CONECT   28   21   27   31                                                  
CONECT   29    7                                                            
CONECT   30   20                                                            
CONECT   31   28                                                            
CONECT   32   23                                                            
CONECT   33   11                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0002522
HETATM    1  C1  UNL     1       3.722  -2.144  -0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.831  -0.668  -0.135  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.045  -0.268   0.635  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.286  -0.665  -0.122  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.501  -0.243   0.663  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.657  -0.458   0.247  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.280   0.397   1.869  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.553  -0.164   0.463  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.665   1.359   0.738  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.270   1.921   0.528  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.462   0.710   0.534  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.880   0.674  -0.017  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.763   1.850   0.265  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.236   2.450  -0.915  1.00  0.00           O  
HETATM   15  S1  UNL     1      -1.836   4.056  -1.022  1.00  0.00           S  
HETATM   16  O4  UNL     1      -0.954   4.339  -2.228  1.00  0.00           O  
HETATM   17  O5  UNL     1      -3.109   4.840  -1.260  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.137   4.659   0.372  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.011   1.394   0.991  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.672   0.328   0.154  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.048   0.061   0.688  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.660  -1.213   0.203  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.822  -1.429   0.975  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.777  -2.407   0.372  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.465  -1.967   0.933  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.826  -0.921   0.043  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.785  -1.417  -1.388  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.478  -0.617   0.582  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.472  -1.729   0.445  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.589  -1.428  -0.592  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.343  -0.199  -0.371  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.646   0.545  -1.674  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.095  -2.650   0.415  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.374  -2.365  -1.408  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.695  -2.693  -0.290  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.914  -0.154  -1.146  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.037  -0.700   1.666  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.064   0.853   0.698  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.338  -0.132  -1.106  1.00  0.00           H  
HETATM   40  H8  UNL     1       6.416  -1.758  -0.245  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.489   1.402   1.893  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.352  -0.643   1.435  1.00  0.00           H  
HETATM   43  H11 UNL     1       3.411   1.838   0.108  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.895   1.499   1.817  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.221   2.534  -0.371  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.966   2.583   1.385  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.568   0.220   1.548  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.910   0.502  -1.113  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.222   2.632   0.846  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.497   5.375   0.217  1.00  0.00           H  
HETATM   51  H19 UNL     1      -2.855   1.128   2.028  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.706   2.271   0.979  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.779   0.738  -0.873  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.710   0.902   0.344  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.089   0.097   1.796  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.012  -1.170  -0.848  1.00  0.00           H  
HETATM   57  H25 UNL     1      -7.197  -2.286   0.642  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.595  -2.976  -0.556  1.00  0.00           H  
HETATM   59  H27 UNL     1      -5.208  -3.152   1.096  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.773  -2.800   1.160  1.00  0.00           H  
HETATM   61  H29 UNL     1      -3.675  -1.455   1.913  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.289  -0.686  -2.030  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.280  -2.397  -1.420  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.823  -1.526  -1.765  1.00  0.00           H  
HETATM   65  H33 UNL     1      -1.568  -0.410   1.668  1.00  0.00           H  
HETATM   66  H34 UNL     1      -0.983  -2.662   0.132  1.00  0.00           H  
HETATM   67  H35 UNL     1       0.063  -1.961   1.389  1.00  0.00           H  
HETATM   68  H36 UNL     1      -0.012  -1.273  -1.549  1.00  0.00           H  
HETATM   69  H37 UNL     1       1.120  -2.367  -0.780  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.492   1.234  -1.589  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.774   1.023  -2.119  1.00  0.00           H  
HETATM   72  H40 UNL     1       1.980  -0.262  -2.389  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    8   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    6    7
CONECT    7   41
CONECT    8    9   31   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   31   47
CONECT   12   13   28   48
CONECT   13   14   19   49
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   50
CONECT   19   20   51   52
CONECT   20   21   26   53
CONECT   21   22   54   55
CONECT   22   23   24   56
CONECT   23   57
CONECT   24   25   58   59
CONECT   25   26   60   61
CONECT   26   27   28
CONECT   27   62   63   64
CONECT   28   29   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   32
CONECT   32   70   71   72
END

HMDB0002522
     RDKit          3D
Chenodeoxycholic acid sulfate
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.7224   -2.1442   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -0.6677   -0.1351 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0449   -0.2682    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.6652   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011   -0.2426    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   -0.4584    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    0.3973    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528   -0.1644    0.4632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6651    1.3591    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    1.9213    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    0.7097    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799    0.6736   -0.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7626    1.8502    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.4502   -0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    4.0560   -1.0220 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9542    4.3386   -2.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    4.8397   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    4.6592    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    1.3940    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    0.3278    0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0482    0.0612    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.2130    0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8224   -1.4290    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770   -2.4075    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -1.9667    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -0.9210    0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7853   -1.4169   -1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.6175    0.5815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4722   -1.7287    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.4284   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.1987   -0.3715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6459    0.5453   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.6495    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -2.3647   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945   -2.6935   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -0.1536   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.7002    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    0.8533    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376   -0.1322   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158   -1.7575   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    1.4017    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.6426    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    1.8384    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948    1.4988    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    2.5342   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661    2.5832    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.2203    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.5024   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.6317    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969    5.3748    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.1283    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    2.2710    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    0.7382   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103    0.9016    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892    0.0967    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116   -1.1699   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -2.2860    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.9764   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079   -3.1523    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.8003    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.4550    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -0.6860   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -2.3965   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -1.5264   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.4100    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.6615    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.9613    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124   -1.2726   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.3667   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.2340   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    1.0226   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804   -0.2617   -2.3888 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  2  0
 15 17  2  0
 15 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31  8  1  0
 31 11  1  0
 28 12  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  1
 12 48  1  6
 13 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
 21 55  1  0
 22 56  1  6
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  1
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chenodeoxycholate sulfate	Generator
Chenodeoxycholate sulphate	Generator
Chenodeoxycholic acid sulfuric acid	Generator
Chenodeoxycholic acid sulphuric acid	Generator
Chenodeoxycholate 7-monosulfate	HMDB
Chenodeoxycholate 7-monosulphate	HMDB
Chenodeoxycholic acid 7-sulfate	HMDB
Chenodeoxycholic acid 7-sulphate	HMDB
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	HMDB
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	HMDB
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-Hydroxy-2,15-dimethyl-9-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid	HMDB

Chemical Formula

C₂₄H₄₀O₇S

Average Molecular Weight

472.635

Monoisotopic Molecular Weight

472.249474324

IUPAC Name

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

Traditional Name

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

CAS Registry Number

59132-31-9

SMILES

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

InChI Identifier

InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20?,22+,23+,24-/m1/s1

InChI Key

DPVCTIYTPXYDMQ-HEGLNSLBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0002522)

Biofluid or Excreta

Urine (HMDB: HMDB0002522)

Tissue substructure

Hepatic tissue (HMDB: HMDB0002522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002522)

Source

Endogenous

Endogenous (HMDB: HMDB0002522)

Animal

Animal (HMDB: HMDB0002522)

Exogenous

Food

Food (HMDB: HMDB0002522)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0002522)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0002522)

Cellular process

Cell signaling (HMDB: HMDB0002522)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0002522)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0002522)

Molecular messenger

Signaling molecule (HMDB: HMDB0002522)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002522)

Emulsifier (HMDB: HMDB0002522)

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	0.0079 g/L	ALOGPS
logP	0.18	ALOGPS
logP	2.63	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-0.91	ChemAxon
pKa (Strongest Basic)	-1.6	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	119.27 m³·mol⁻¹	ChemAxon
Polarizability	52.01 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
DarkChem	[M+H]+	208.85	31661259
DarkChem	[M-H]-	199.07	31661259
DeepCCS	[M-2H]-	264.406	30932474
DeepCCS	[M+Na]+	238.42	30932474
AllCCS	[M+H]+	211.9	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	213.5	32859911
AllCCS	[M+Na]+	213.9	32859911
AllCCS	[M-H]-	208.6	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chenodeoxycholic acid sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O	4545.4	Standard polar	33892256
Chenodeoxycholic acid sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O	3487.0	Standard non polar	33892256
Chenodeoxycholic acid sulfate	[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)[C@H](C)CCC(O)=O	3908.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chenodeoxycholic acid sulfate,1TMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3775.1	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,1TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3750.0	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3801.8	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3712.6	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,2TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3779.0	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,2TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3742.6	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3688.6	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4128.9	Standard non polar	33892256
Chenodeoxycholic acid sulfate,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4464.4	Standard polar	33892256
Chenodeoxycholic acid sulfate,1TBDMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4000.9	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,1TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4013.1	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3979.8	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4220.9	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,2TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4192.7	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,2TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	4174.8	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4344.3	Semi standard non polar	33892256
Chenodeoxycholic acid sulfate,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4941.6	Standard non polar	33892256
Chenodeoxycholic acid sulfate,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4585.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Chenodeoxycholic acid sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fv-0213900000-7caa94b39c87e0607cff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chenodeoxycholic acid sulfate GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-3210389000-61ec6bbcbbaf3059a573	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chenodeoxycholic acid sulfate 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 - Chenodeoxycholic acid sulfate 10V, Positive-QTOF	splash10-0a4i-0003900000-7a600efebc28abf9c57b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 20V, Positive-QTOF	splash10-0a6r-0009200000-c6e73b7d79278fa0fbc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 40V, Positive-QTOF	splash10-0fr7-0219100000-827bbf8130dbaaa947a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 10V, Negative-QTOF	splash10-00di-0001900000-11af6f549d6b73485d1a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 20V, Negative-QTOF	splash10-05fr-1009400000-b21003f0cabae6be7dbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 40V, Negative-QTOF	splash10-0ac4-9007000000-8083ae83b25f73152bcd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 10V, Positive-QTOF	splash10-05fr-0003900000-6b6430d24d360c123c14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 20V, Positive-QTOF	splash10-0khi-1009400000-7daaa01f4d0bfb5e1953	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 40V, Positive-QTOF	splash10-052s-7793100000-7f6762efb08b9a6b3bbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 10V, Negative-QTOF	splash10-00di-0000900000-c763082ec5c94e3e297a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 20V, Negative-QTOF	splash10-00di-0000900000-2f942f68a5ac3fbdd669	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chenodeoxycholic acid sulfate 40V, Negative-QTOF	splash10-014i-5002900000-4cac4c7a519c86c5a6bd	2021-09-23	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

FDB023022

KNApSAcK ID

Not Available

Chemspider ID

13628367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6709

PubChem Compound

21252308

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

Matsuoka M, Okumura M: Radioimmunoassay of chenodeoxycholic acid-3-sulfate in urine. J Lipid Res. 1988 Apr;29(4):523-6. [PubMed:3392468 ]

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 Chenodeoxycholic acid sulfate (HMDB0002522)

MOL for HMDB0002522 (Chenodeoxycholic acid sulfate)

3D MOL for HMDB0002522 (Chenodeoxycholic acid sulfate)

3D SDF for HMDB0002522 (Chenodeoxycholic acid sulfate)

3D-SDF for HMDB0002522 (Chenodeoxycholic acid sulfate)

PDB for HMDB0002522 (Chenodeoxycholic acid sulfate)

3D PDB for HMDB0002522 (Chenodeoxycholic acid sulfate)

SMILES for HMDB0002522 (Chenodeoxycholic acid sulfate)

INCHI for HMDB0002522 (Chenodeoxycholic acid sulfate)

Structure for HMDB0002522 (Chenodeoxycholic acid sulfate)

3D Structure for HMDB0002522 (Chenodeoxycholic acid sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References

References