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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

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:55 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002492

Secondary Accession Numbers

HMDB02492

Metabolite Identification

Common Name

7a-Hydroxy-5b-cholanic acid

Description

7a-hydroxy-5b-cholanic acid is a bile acid. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ).

Structure

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

  Mrv0541 02231219322D          

 32 35  0  0  1  0            999 V2000
   25.4463  -15.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5925  -10.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8871  -11.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4283  -14.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4283  -13.3819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7139  -14.6195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9994  -14.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2486  -14.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2090  -13.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7139  -12.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2420  -15.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9994  -13.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2090  -14.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7271  -15.4787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6905  -13.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9862  -15.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4839  -14.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4283  -12.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4653  -12.3463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4702  -15.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2550  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7020  -14.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6950  -15.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2726  -12.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9143  -11.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5289  -11.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3362  -11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -14.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2880  -14.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5710  -13.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611  -13.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2445  -16.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  6  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0002492
     RDKit          3D
7a-Hydroxy-5b-cholanic acid
 67 70  0  0  0  0  0  0  0  0999 V2000
    3.5962   -1.9466   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.4835   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0231    0.0554   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -0.0065    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.3222    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -2.0516    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.9154    2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2318   -0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6456    1.7481   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.2498   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.0135    0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871    1.1103    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6595   -0.2321   -0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8873   -1.2756   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -1.3344   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.0125   -0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0987    0.3961   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.0402   -0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8626    0.7438   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -1.2868   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.9440    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.9364    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.1002    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.8560    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012    2.0960    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    1.8622    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7508    1.0735    2.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -2.4065   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -2.5208   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.2190    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.3810   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.5684   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.0816   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.6090    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    0.4811    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.3011    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    0.0932    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    2.2058    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.9713   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    2.8111   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    2.9237    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.7494    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    1.7122   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5767    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.1961   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -2.2781   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.0960   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5891    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.6589   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.2731   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4127   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.5529   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.8139   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    0.3858   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.0376   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -2.0242   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5018    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -2.6901   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -0.3963    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -1.3891    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.8187    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.3851    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.1722   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    2.9126   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    2.5028    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.8413    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.6504    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16  8  1  0
 24 18  1  0
 16 11  1  0
 26 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  1
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
M  END

  Mrv0541 02231219322D          

 32 35  0  0  1  0            999 V2000
   25.4463  -15.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5925  -10.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8871  -11.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4283  -14.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4283  -13.3819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7139  -14.6195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9994  -14.2070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2486  -14.6251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2090  -13.1306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7139  -12.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2420  -15.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9994  -13.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2090  -14.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7271  -15.4787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6905  -13.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9862  -15.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4839  -14.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4283  -12.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4653  -12.3463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4702  -15.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2550  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7020  -14.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6950  -15.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2726  -12.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9143  -11.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5289  -11.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3362  -11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4982  -14.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2880  -14.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5710  -13.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611  -13.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2445  -16.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  1  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  6  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  1  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  6  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002492

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
JVMCMMXFADJQKU-MMSVWBHPSA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32274513880917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.100024050666667

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945249665332

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6066783828608372

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.60429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7a-hydroxy-5b-cholanate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002492
     RDKit          3D
7a-Hydroxy-5b-cholanic acid
 67 70  0  0  0  0  0  0  0  0999 V2000
    3.5962   -1.9466   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.4835   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0231    0.0554   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -0.0065    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.3222    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -2.0516    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.9154    2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2318   -0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6456    1.7481   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.2498   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.0135    0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871    1.1103    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6595   -0.2321   -0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8873   -1.2756   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -1.3344   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.0125   -0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0987    0.3961   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.0402   -0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8626    0.7438   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -1.2868   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.9440    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.9364    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.1002    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.8560    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012    2.0960    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    1.8622    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7508    1.0735    2.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -2.4065   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -2.5208   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.2190    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.3810   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.5684   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.0816   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.6090    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    0.4811    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.3011    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    0.0932    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    2.2058    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.9713   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    2.8111   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    2.9237    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.7494    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    1.7122   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5767    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.1961   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -2.2781   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.0960   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5891    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.6589   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.2731   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4127   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.5529   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.8139   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    0.3858   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.0376   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -2.0242   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5018    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -2.6901   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -0.3963    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -1.3891    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.8187    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.3851    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.1722   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    2.9126   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    2.5028    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.8413    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.6504    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16  8  1  0
 24 18  1  0
 16 11  1  0
 26 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  1
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  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  O   UNK     0      47.500 -29.648   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      53.373 -19.484   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      53.923 -22.094   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      47.466 -26.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.466 -24.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.133 -27.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.799 -26.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.397 -27.300   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.923 -24.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.133 -24.210   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.385 -28.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.799 -24.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.923 -26.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.157 -28.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.822 -25.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.774 -29.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.970 -26.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.466 -23.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.402 -23.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.944 -29.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.409 -25.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.510 -27.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.497 -28.915   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      50.909 -22.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.373 -21.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.387 -21.265   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.894 -20.948   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      47.597 -27.745   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      47.204 -27.897   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      45.866 -25.904   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      50.141 -24.319   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      43.390 -30.136   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4    5    6   13   28                                             
CONECT    5    4    9   10   18                                             
CONECT    6    4    7   14   29                                             
CONECT    7    6    8   12   30                                             
CONECT    8    7   11   17   21                                             
CONECT    9    5   15   19   31                                             
CONECT   10    5   12                                                       
CONECT   11    8   16   20   32                                             
CONECT   12    7   10                                                       
CONECT   13    4   15                                                       
CONECT   14    1    6   16                                                  
CONECT   15    9   13                                                       
CONECT   16   11   14                                                       
CONECT   17    8   22                                                       
CONECT   18    5                                                            
CONECT   19    9   24   25                                                  
CONECT   20   11   23                                                       
CONECT   21    8                                                            
CONECT   22   17   23                                                       
CONECT   23   20   22                                                       
CONECT   24   19   26                                                       
CONECT   25   19                                                            
CONECT   26   24   27                                                       
CONECT   27    2    3   26                                                  
CONECT   28    4                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0002492
HETATM    1  C1  UNL     1       3.596  -1.947  -0.415  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.697  -0.484  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.023   0.055  -0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.432  -0.006   1.103  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.558  -1.322   1.735  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.604  -2.052   1.599  1.00  0.00           O  
HETATM    7  O2  UNL     1       4.574  -1.915   2.542  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.556   0.232  -0.052  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.646   1.748  -0.303  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.242   2.250  -0.072  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.452   1.014   0.297  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.987   1.110   0.024  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.660  -0.232  -0.023  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.887  -1.276  -0.731  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.577  -1.334  -0.327  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.187  -0.013  -0.596  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.099   0.396  -2.038  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.018  -0.040  -0.616  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.863   0.744  -1.929  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.749  -1.287  -0.936  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.454  -1.944   0.194  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.338  -0.936   0.920  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.369   0.100   1.502  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.812   0.856   0.308  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.101   2.096   0.707  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.669   1.862   1.154  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.751   1.073   2.311  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.587  -2.407  -0.153  1.00  0.00           H  
HETATM   29  H2  UNL     1       3.249  -2.521  -1.338  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.914  -2.219   0.409  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.628  -0.381  -1.818  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.784  -0.568  -0.888  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.191   1.082  -0.766  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.782   0.609   1.780  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.457   0.481   1.179  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.796  -2.301   3.452  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.550   0.093   1.040  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.373   2.206   0.399  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.019   1.971  -1.318  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.823   2.811  -0.905  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.229   2.924   0.824  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.742   0.749   1.329  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.155   1.712  -0.892  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.817  -0.577   1.042  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.026  -1.196  -1.807  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.312  -2.278  -0.428  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.029  -2.096  -1.007  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.624  -1.589   0.727  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.059   0.659  -2.512  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.429   1.273  -2.191  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.648  -0.413  -2.684  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.887   0.553  -2.401  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.072   1.814  -1.790  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.628   0.386  -2.677  1.00  0.00           H  
HETATM   55  H28 UNL     1      -4.511  -1.038  -1.731  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.076  -2.024  -1.419  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.797  -2.502   0.871  1.00  0.00           H  
HETATM   58  H31 UNL     1      -5.176  -2.690  -0.250  1.00  0.00           H  
HETATM   59  H32 UNL     1      -5.899  -0.396   0.118  1.00  0.00           H  
HETATM   60  H33 UNL     1      -5.972  -1.389   1.681  1.00  0.00           H  
HETATM   61  H34 UNL     1      -5.001   0.819   2.059  1.00  0.00           H  
HETATM   62  H35 UNL     1      -3.601  -0.385   2.107  1.00  0.00           H  
HETATM   63  H36 UNL     1      -4.718   1.172  -0.288  1.00  0.00           H  
HETATM   64  H37 UNL     1      -3.118   2.913  -0.025  1.00  0.00           H  
HETATM   65  H38 UNL     1      -3.629   2.503   1.619  1.00  0.00           H  
HETATM   66  H39 UNL     1      -1.204   2.841   1.346  1.00  0.00           H  
HETATM   67  H40 UNL     1      -0.894   0.650   2.543  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7   36
CONECT    8    9   16   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   16   42
CONECT   12   13   26   43
CONECT   13   14   18   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17
CONECT   17   49   50   51
CONECT   18   19   20   24
CONECT   19   52   53   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   61   62
CONECT   24   25   63
CONECT   25   26   64   65
CONECT   26   27   66
CONECT   27   67
END

HMDB0002492
     RDKit          3D
7a-Hydroxy-5b-cholanic acid
 67 70  0  0  0  0  0  0  0  0999 V2000
    3.5962   -1.9466   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -0.4835   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0231    0.0554   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -0.0065    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.3222    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -2.0516    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -1.9154    2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2318   -0.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6456    1.7481   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.2498   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.0135    0.2969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871    1.1103    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6595   -0.2321   -0.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8873   -1.2756   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -1.3344   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.0125   -0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0987    0.3961   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.0402   -0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8626    0.7438   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -1.2868   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -1.9440    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381   -0.9364    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.1002    1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    0.8560    0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1012    2.0960    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    1.8622    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7508    1.0735    2.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -2.4065   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -2.5208   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.2190    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -0.3810   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.5684   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.0816   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7822    0.6090    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    0.4811    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.3011    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    0.0932    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    2.2058    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.9713   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    2.8111   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    2.9237    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.7494    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    1.7122   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.5767    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -1.1961   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -2.2781   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.0960   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238   -1.5891    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    0.6589   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.2731   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4127   -2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    0.5529   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    1.8139   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    0.3858   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -1.0376   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -2.0242   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -2.5018    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -2.6901   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -0.3963    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719   -1.3891    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.8187    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.3851    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.1722   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    2.9126   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    2.5028    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.8413    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.6504    2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 13 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 16  8  1  0
 24 18  1  0
 16 11  1  0
 26 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  1
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Deoxy-cdca	ChEBI
3-DeoxyCDCA	ChEBI
7alpha-Hydroxy-5beta-cholan-24-Oic acid	ChEBI
7alpha-Hydroxy-5beta-cholanic acid	ChEBI
7a-Hydroxy-5b-cholan-24-Oate	Generator
7a-Hydroxy-5b-cholan-24-Oic acid	Generator
7alpha-Hydroxy-5beta-cholan-24-Oate	Generator
7Α-hydroxy-5β-cholan-24-Oate	Generator
7Α-hydroxy-5β-cholan-24-Oic acid	Generator
7a-Hydroxy-5b-cholanate	Generator
7alpha-Hydroxy-5beta-cholanate	Generator
7Α-hydroxy-5β-cholanate	Generator
7Α-hydroxy-5β-cholanic acid	Generator
7a-Hydroxy-5b-cholanoate	HMDB
7a-Hydroxy-5b-cholanoic acid	HMDB
3-Deoxychenodeoxycholate	HMDB
(4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R)-9-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	HMDB
7a-Hydroxy-5b-cholanic acid	Generator

Chemical Formula

C₂₄H₄₀O₃

Average Molecular Weight

376.5726

Monoisotopic Molecular Weight

376.297745146

IUPAC Name

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

Traditional Name

7a-hydroxy-5b-cholanate

CAS Registry Number

28083-34-3

SMILES

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

InChI Identifier

InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1

InChI Key

JVMCMMXFADJQKU-MMSVWBHPSA-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
7-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

7alpha-hydroxy steroid (CHEBI:73676 )
bile acid (CHEBI:73676 )
monohydroxy-5beta-cholanic acid (CHEBI:73676 )
C24 bile acids, alcohols, and derivatives (LMST04010011 )

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31643938)
Bile (PMID: 31643938)

Excreta

Biofluid or Excreta

Feces (PMID: 31643938)
Urine (PMID: 1112456)

Organ

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0002492)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002492)

Source

Endogenous

Endogenous (HMDB: HMDB0002492)

Animal

Animal (HMDB: HMDB0002492)

Exogenous

Food

Food (HMDB: HMDB0002492)

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: HMDB0002492)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002492)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002492)

Lipid metabolism pathway (HMDB: HMDB0002492)

Cellular process

Cell signaling (HMDB: HMDB0002492)

Biochemical process

Lipid transport (HMDB: HMDB0002492)

Role

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	0.0011 g/L	ALOGPS
logP	4.15	ALOGPS
logP	5.1	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.6 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.252	31661259
DarkChem	[M-H]-	183.425	31661259
DeepCCS	[M-2H]-	229.38	30932474
DeepCCS	[M+Na]+	203.63	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	195.2	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7a-Hydroxy-5b-cholanic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	3469.1	Standard polar	33892256
7a-Hydroxy-5b-cholanic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	3135.1	Standard non polar	33892256
7a-Hydroxy-5b-cholanic acid	[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O	3187.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7a-Hydroxy-5b-cholanic acid,1TMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O[Si](C)(C)C	3135.9	Semi standard non polar	33892256
7a-Hydroxy-5b-cholanic acid,1TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O	3103.8	Semi standard non polar	33892256
7a-Hydroxy-5b-cholanic acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O[Si](C)(C)C	3049.2	Semi standard non polar	33892256
7a-Hydroxy-5b-cholanic acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3357.4	Semi standard non polar	33892256
7a-Hydroxy-5b-cholanic acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O	3381.1	Semi standard non polar	33892256
7a-Hydroxy-5b-cholanic acid,2TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C	3520.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7a-Hydroxy-5b-cholanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1339000000-1748426d33d8bf6471ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7a-Hydroxy-5b-cholanic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3223790000-4331610c0e43e0cee3fd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7a-Hydroxy-5b-cholanic 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 - 7a-Hydroxy-5b-cholanic acid 10V, Positive-QTOF	splash10-0a4i-0009000000-98131836749f94b76c63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 20V, Positive-QTOF	splash10-0a4l-1029000000-216b5ad98f22d08968d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 40V, Positive-QTOF	splash10-0002-7449000000-5df9cadfecbc48722ef2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 10V, Negative-QTOF	splash10-004i-0009000000-f317b23fea7a9c31f96a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 20V, Negative-QTOF	splash10-0a6r-0009000000-501cf707675b3017b6f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 40V, Negative-QTOF	splash10-0a4l-9006000000-8fb62cb5d050060eef79	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 10V, Negative-QTOF	splash10-004i-0009000000-eccc9e9b8c78169f5313	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 20V, Negative-QTOF	splash10-056r-0009000000-c70b5dcd12e8a885117c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 40V, Negative-QTOF	splash10-00di-1019000000-6b99886aca5e81ddc24a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 10V, Positive-QTOF	splash10-004i-0019000000-f182918fe0e4a71a91ab	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 20V, Positive-QTOF	splash10-0a6r-6059000000-87535fcb28c834e2c8cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7a-Hydroxy-5b-cholanic acid 40V, Positive-QTOF	splash10-052b-9240000000-b03351da33b1bdb913ff	2021-09-25	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

FDB023013

KNApSAcK ID

Not Available

Chemspider ID

394733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6700

PubChem Compound

447718

PDB ID

Not Available

ChEBI ID

73676

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hara, Shoji. Aza steroids. IV. Synthesis of B-azacholane derivative. Yakugaku Zasshi (1958), 78 1030-3.

Material Safety Data Sheet (MSDS)

Not Available

General References

St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]

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 7a-Hydroxy-5b-cholanic acid (HMDB0002492)

MOL for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

3D MOL for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

3D SDF for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

3D-SDF for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

PDB for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

3D PDB for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

SMILES for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

INCHI for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

Structure for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

3D Structure for HMDB0002492 (7a-Hydroxy-5b-cholanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

Transporters

References

References