Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:58:33 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062742

Secondary Accession Numbers

HMDB62742

Metabolite Identification

Common Name

12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid

Description

12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, also known as 3-dehydrodeoxycholic acid or (5b,12a)-12-hydroxy-3-oxocholan-24-Oate, 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. 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303231706582D          

 35 38  0  0  1  0            999 V2000
    2.0556   -3.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9565   -3.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
  9 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END

HMDB0062742
     RDKit          3D
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    3.7655    0.5714    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.0085    0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7873    0.2864   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.2515   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.1255    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -0.6174    2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    1.3258    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    0.4331   -0.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503   -0.1976   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.2489   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.3509   -1.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2486   -0.0693   -1.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0252    0.7949   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.2289   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.1670   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3165    0.7935   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -0.2155    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939   -0.5590    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.7775    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2860    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.3877    0.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0201   -1.8879    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.2530    0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9461   -0.1177    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4541    1.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4180    1.8369    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.1087   -0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0350   -1.6115    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.2155    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.2163    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.2433    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.1606    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    1.4286   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.0331   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.3760   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    0.0751   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.9811    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.4989   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.4968   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.2224   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -1.2846   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.3315   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.4381   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.1152   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.2934   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    1.7456   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1754   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.4161   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -0.6133   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    1.6885    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.0874   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -1.8569    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.3223    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    0.7309    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.0050    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.4492    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.3151    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -2.1117   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.3665    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.4097    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.1722    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.0881    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.2231    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.9054    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.1284   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.9903   -0.3887 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  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  1
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END


  Mrv1652303231706582D          

 35 38  0  0  1  0            999 V2000
    2.0556   -3.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9565   -3.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
  9 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062742

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
WMUMZOAFCDOTRW-OVEHVULHSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.564

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59854951862434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.9987600553333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656369097666

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963109238630139

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
108.16869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062742
     RDKit          3D
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    3.7655    0.5714    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.0085    0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7873    0.2864   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.2515   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.1255    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -0.6174    2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    1.3258    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    0.4331   -0.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503   -0.1976   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.2489   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.3509   -1.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2486   -0.0693   -1.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0252    0.7949   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.2289   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.1670   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3165    0.7935   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -0.2155    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939   -0.5590    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.7775    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2860    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.3877    0.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0201   -1.8879    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.2530    0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9461   -0.1177    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4541    1.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4180    1.8369    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.1087   -0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0350   -1.6115    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.2155    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.2163    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.2433    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.1606    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    1.4286   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.0331   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.3760   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    0.0751   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.9811    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.4989   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.4968   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.2224   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -1.2846   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.3315   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.4381   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.1152   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.2934   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    1.7456   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1754   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.4161   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -0.6133   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    1.6885    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.0874   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -1.8569    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.3223    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    0.7309    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.0050    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.4492    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.3151    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -2.1117   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.3665    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.4097    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.1722    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.0881    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.2231    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.9054    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.1284   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.9903   -0.3887 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  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  1
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       3.837  -7.079   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.206  -5.231   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       9.252  -7.052   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2   10   11   34                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   34                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   28                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   15   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31    9   13   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0062742
HETATM    1  C1  UNL     1       3.765   0.571   1.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.592  -0.009   0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.787   0.286  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.098  -0.252  -0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.675   0.125   1.054  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.564  -0.617   2.062  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.378   1.326   1.237  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.353   0.433  -0.513  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.350  -0.198  -1.928  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.906  -0.249  -2.353  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.159   0.351  -1.187  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.249  -0.069  -1.099  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.025   0.795  -2.107  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.352   1.229  -1.563  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.036   0.167  -0.734  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.317   0.793  -0.216  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.961  -0.215   0.649  1.00  0.00           C  
HETATM   18  O3  UNL     1      -7.094  -0.559   0.440  1.00  0.00           O  
HETATM   19  C16 UNL     1      -5.172  -0.777   1.766  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.744  -0.286   1.736  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.166  -0.388   0.345  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.020  -1.888   0.063  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.825   0.253   0.243  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.946  -0.118   1.382  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.472   0.454   1.214  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.418   1.837   1.129  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.053  -0.109  -0.022  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.035  -1.611   0.098  1.00  0.00           C  
HETATM   29  H1  UNL     1       3.909  -0.216   2.330  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.914   1.216   1.911  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.677   1.243   1.568  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.572  -1.161   0.296  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.873   1.429  -0.614  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.630   0.033  -1.703  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.061  -1.376  -0.304  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.877   0.075  -1.005  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.524   1.981   0.479  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.308   1.499  -0.632  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.905   0.497  -2.599  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.739  -1.222  -1.922  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.554  -1.285  -2.539  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.711   0.332  -3.272  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.251   1.438  -1.234  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.441  -1.115  -1.417  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.088   0.293  -3.091  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.450   1.746  -2.308  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.327   2.175  -1.002  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.018   1.416  -2.442  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.380  -0.613  -1.471  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.992   1.688   0.382  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.928   1.087  -1.089  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.276  -1.857   1.903  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.615  -0.322   2.702  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.682   0.731   2.139  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.149  -1.005   2.367  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.862  -2.449   0.567  1.00  0.00           H  
HETATM   57  H29 UNL     1      -2.104  -2.315   0.487  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.167  -2.112  -1.017  1.00  0.00           H  
HETATM   59  H31 UNL     1      -1.998   1.367   0.316  1.00  0.00           H  
HETATM   60  H32 UNL     1      -1.346   0.410   2.297  1.00  0.00           H  
HETATM   61  H33 UNL     1      -0.873  -1.172   1.633  1.00  0.00           H  
HETATM   62  H34 UNL     1       0.973   0.088   2.155  1.00  0.00           H  
HETATM   63  H35 UNL     1      -0.450   2.223   1.370  1.00  0.00           H  
HETATM   64  H36 UNL     1       0.967  -1.905   1.165  1.00  0.00           H  
HETATM   65  H37 UNL     1       1.897  -2.128  -0.318  1.00  0.00           H  
HETATM   66  H38 UNL     1       0.100  -1.990  -0.389  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    8   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6    7
CONECT    7   37
CONECT    8    9   27   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   27   43
CONECT   12   13   23   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   21   49
CONECT   16   17   50   51
CONECT   17   18   18   19
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   23
CONECT   22   56   57   58
CONECT   23   24   59
CONECT   24   25   60   61
CONECT   25   26   27   62
CONECT   26   63
CONECT   27   28
CONECT   28   64   65   66
END

HMDB0062742
     RDKit          3D
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid
 66 69  0  0  0  0  0  0  0  0999 V2000
    3.7655    0.5714    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -0.0085    0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7873    0.2864   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.2515   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746    0.1255    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641   -0.6174    2.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    1.3258    1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    0.4331   -0.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503   -0.1976   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.2489   -2.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.3509   -1.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2486   -0.0693   -1.0995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0252    0.7949   -2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3521    1.2289   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    0.1670   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3165    0.7935   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -0.2155    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939   -0.5590    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -0.7775    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.2860    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.3877    0.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0201   -1.8879    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.2530    0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9461   -0.1177    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4541    1.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4180    1.8369    1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -0.1087   -0.0218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0350   -1.6115    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.2155    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.2163    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771    1.2433    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -1.1606    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    1.4286   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.0331   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -1.3760   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    0.0751   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    1.9811    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.4989   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.4968   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.2224   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -1.2846   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.3315   -3.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.4381   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -1.1152   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    0.2934   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    1.7456   -2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1754   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.4161   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798   -0.6133   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921    1.6885    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9277    1.0874   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -1.8569    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.3223    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    0.7309    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.0050    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.4492    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.3151    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -2.1117   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.3665    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.4097    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -1.1722    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.0881    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    2.2231    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -1.9054    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.1284   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -1.9903   -0.3887 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  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 27  8  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  6
 12 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  6
 16 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 24 60  1  0
 24 61  1  0
 25 62  1  1
 26 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5beta,12alpha)-12-Hydroxy-3-oxocholan-24-Oic acid	ChEBI
12alpha-Hydroxy-3-keto-5beta-cholan-24-Oic acid	ChEBI
12alpha-Hydroxy-3-oxo-5beta-cholanoic acid	ChEBI
3-Dehydrodeoxycholic acid	ChEBI
3-Oxodeoxycholic acid	ChEBI
(5b,12a)-12-Hydroxy-3-oxocholan-24-Oate	Generator
(5b,12a)-12-Hydroxy-3-oxocholan-24-Oic acid	Generator
(5beta,12alpha)-12-Hydroxy-3-oxocholan-24-Oate	Generator
(5Β,12α)-12-hydroxy-3-oxocholan-24-Oate	Generator
(5Β,12α)-12-hydroxy-3-oxocholan-24-Oic acid	Generator
12a-Hydroxy-3-keto-5b-cholan-24-Oate	Generator
12a-Hydroxy-3-keto-5b-cholan-24-Oic acid	Generator
12alpha-Hydroxy-3-keto-5beta-cholan-24-Oate	Generator
12Α-hydroxy-3-keto-5β-cholan-24-Oate	Generator
12Α-hydroxy-3-keto-5β-cholan-24-Oic acid	Generator
12a-Hydroxy-3-oxo-5b-cholanoate	Generator
12a-Hydroxy-3-oxo-5b-cholanoic acid	Generator
12alpha-Hydroxy-3-oxo-5beta-cholanoate	Generator
12Α-hydroxy-3-oxo-5β-cholanoate	Generator
12Α-hydroxy-3-oxo-5β-cholanoic acid	Generator
3-Dehydrodeoxycholate	Generator
3-Oxodeoxycholate	Generator
12a-Hydroxy-3-oxo-5b-cholan-24-Oate	Generator
12a-Hydroxy-3-oxo-5b-cholan-24-Oic acid	Generator
12alpha-Hydroxy-3-oxo-5beta-cholan-24-Oate	Generator
12Α-hydroxy-3-oxo-5β-cholan-24-Oate	Generator
12Α-hydroxy-3-oxo-5β-cholan-24-Oic acid	Generator

Chemical Formula

C₂₄H₃₈O₄

Average Molecular Weight

390.564

Monoisotopic Molecular Weight

390.277009704

IUPAC Name

(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

CAS Registry Number

4185-01-7

SMILES

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

InChI Identifier

InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChI Key

WMUMZOAFCDOTRW-OVEHVULHSA-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
3-oxosteroid
12-hydroxysteroid
3-oxo-5-beta-steroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
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

C24 bile acids, alcohols, and derivatives (LMST04010168 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Depression (PMID: 35445772)

Alzheimer's Disease (PMID: 30337151)

Cancer

Colorectal cancer (PMID: 21724466)

Digestive system disorder

Gastrointestinal disorder

Chronic diarrhea (PMID: 19900947)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

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

Excreta

Biofluid or Excreta

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

Organ

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.014 g/l	ALOGPS
LogP	3.39	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.39	ALOGPS
logP	4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.17 m³·mol⁻¹	ChemAxon
Polarizability	45.6 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.154	31661259
DarkChem	[M-H]-	183.866	31661259
DeepCCS	[M-2H]-	216.958	30932474
DeepCCS	[M+Na]+	190.732	30932474
AllCCS	[M+H]+	199.2	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	202.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	3832.3	Standard polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	3310.7	Standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	3499.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3352.8	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3363.8	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3393.5	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3343.5	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3277.4	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3317.9	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3292.3	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3327.1	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3300.1	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3287.7	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3270.4	Standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3565.6	Standard polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3272.9	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3295.2	Standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C	3571.6	Standard polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3611.3	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3594.8	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3630.5	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,1TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3575.1	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic 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]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3782.5	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3787.6	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	3747.0	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TBDMS,isomer #4	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3765.6	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,2TBDMS,isomer #5	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3727.5	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3953.9	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3753.1	Standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TBDMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3823.8	Standard polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3917.4	Semi standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3818.4	Standard non polar	33892256
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid,3TBDMS,isomer #2	C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C	3831.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0429000000-a371b18e6fc2a38d23b1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-2412590000-21992f7110ffeb03e202	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic 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 - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 10V, Positive-QTOF	splash10-05fr-0009000000-9649c9d9bde28b207a22	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 20V, Positive-QTOF	splash10-076s-0009000000-e09c5a9af576f61da24d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 40V, Positive-QTOF	splash10-0400-3319000000-479a45e3720fec05ad0c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 10V, Negative-QTOF	splash10-000i-0009000000-bcd0337fb08276e5242b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 20V, Negative-QTOF	splash10-00dr-0009000000-420eeb2a8a5ceb4ff5ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 40V, Negative-QTOF	splash10-0a4l-9006000000-7d252534628685fc4a30	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 10V, Positive-QTOF	splash10-006x-0009000000-478e5722605cd7c0de1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 20V, Positive-QTOF	splash10-059i-1149000000-4d728fa632d78a27bf15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 40V, Positive-QTOF	splash10-05fr-5920000000-7bf67580c04d8cc20a89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 10V, Negative-QTOF	splash10-000i-0009000000-0312986dad14766b7b5a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 20V, Negative-QTOF	splash10-000i-0009000000-dc42da84e805713a57df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid 40V, Negative-QTOF	splash10-000i-0089000000-cd66ad500a6c9c0b8c5a	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160738

PDB ID

Not Available

ChEBI ID

88104

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid (HMDB0062742)

MOL for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

3D MOL for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

3D SDF for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

3D-SDF for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

PDB for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

3D PDB for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

SMILES for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

INCHI for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

Structure for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

3D Structure for HMDB0062742 (12alpha-hydroxy-3-oxo-5beta-cholan-24-oic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra