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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:58:40 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062744

Secondary Accession Numbers

HMDB62744

Metabolite Identification

Common Name

7alpha-hydroxy-3-oxochol-4-en-24-oic Acid

Description

7alpha-hydroxy-3-oxochol-4-en-24-oic acid, also known as 3-oxo-7-hydroxychol-4-enoic acid, 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. 7alpha-hydroxy-3-oxochol-4-en-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          

 34 37  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  2  0  0  0  0  0  0  0  0  0
    5.5458   -0.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   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  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  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  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END

HMDB0062744
     RDKit          3D
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid
 64 67  0  0  0  0  0  0  0  0999 V2000
    4.3011   -1.5993   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.4922   -0.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2467    0.2434    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.8318   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.5803    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    1.0633    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.9263    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -1.0589   -0.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0823   -2.1701    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -2.2802    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.2821    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4114   -0.8379    0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027    0.0985   -0.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7917    1.0728   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.8214   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.1650    0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1089    0.3581    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.7527   -0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8141    1.8479    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    1.3539   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.1428   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.5776    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    2.2088    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    0.2001    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.2351    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6128    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.0550    0.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3476   -2.4239   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -2.3968   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -1.2158   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -2.0708   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.2016   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.3221    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.1585    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    1.5316   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.0089   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    3.5492   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.5528   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.0307    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.1399    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.2862    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -2.1142    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -1.7096   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.4291    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.5579   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.2390   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    2.0878   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    0.5141   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.7914   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.5068    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.3693    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.3713    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.8355    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.6605    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.8381    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.4867   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.0045   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    2.0704   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    3.1984   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992   -0.4596    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.7029    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -2.3525    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.8809    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -2.3267   -1.2963 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  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 27 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  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  1
 13 45  1  6
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  1
 28 64  1  0
M  END


  Mrv1652303231706582D          

 34 37  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  2  0  0  0  0  0  0  0  0  0
    5.5458   -0.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   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  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  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  1  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062744

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
CFLVYJJIZHNITM-NLXMLWGDSA-N

> <FORMULA>
C24H36O4

> <MOLECULAR_WEIGHT>
388.548

> <EXACT_MASS>
388.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.293507871037946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.874971990333334

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.141194679412056

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945033850717

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6353903268806523

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
109.07239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062744
     RDKit          3D
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid
 64 67  0  0  0  0  0  0  0  0999 V2000
    4.3011   -1.5993   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.4922   -0.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2467    0.2434    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.8318   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.5803    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    1.0633    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.9263    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -1.0589   -0.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0823   -2.1701    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -2.2802    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.2821    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4114   -0.8379    0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027    0.0985   -0.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7917    1.0728   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.8214   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.1650    0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1089    0.3581    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.7527   -0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8141    1.8479    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    1.3539   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.1428   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.5776    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    2.2088    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    0.2001    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.2351    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6128    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.0550    0.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3476   -2.4239   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -2.3968   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -1.2158   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -2.0708   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.2016   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.3221    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.1585    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    1.5316   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.0089   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    3.5492   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.5528   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.0307    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.1399    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.2862    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -2.1142    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -1.7096   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.4291    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.5579   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.2390   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    2.0878   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    0.5141   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.7914   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.5068    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.3693    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.3713    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.8355    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.6605    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.8381    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.4867   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.0045   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    2.0704   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    3.1984   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992   -0.4596    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.7029    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -2.3525    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.8809    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -2.3267   -1.2963 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  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 27 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  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  1
 13 45  1  6
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  1
 28 64  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  H   UNK     0      10.352  -0.081   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   34  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   33                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    9   13   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0062744
HETATM    1  C1  UNL     1       4.301  -1.599  -1.101  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.415  -0.492  -0.504  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.247   0.243   0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.435   0.832  -0.330  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.293   1.580   0.628  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.746   1.063   1.685  1.00  0.00           O  
HETATM    7  O2  UNL     1       6.644   2.926   0.399  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.148  -1.059  -0.157  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.082  -2.170   0.853  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.580  -2.280   1.188  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.049  -1.282   0.284  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.411  -0.838   0.537  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.803   0.099  -0.582  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.792   1.073  -1.007  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.622   0.821  -0.760  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.013  -0.165   0.281  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.109   0.358   1.666  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.090   0.753  -0.113  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.814   1.848   0.908  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.796   1.354  -1.325  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.995   2.143  -0.896  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.643   1.578   0.315  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.459   2.209   1.002  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.266   0.200   0.677  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.029  -0.235   0.480  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.712  -1.613   0.856  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.339  -2.055   0.409  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.348  -2.424  -0.930  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.656  -2.397  -1.530  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.940  -1.216  -1.907  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.911  -2.071  -0.299  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.274   0.202  -1.390  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.715  -0.322   1.272  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.707   1.158   0.800  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.080   1.532  -1.089  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.069   0.009  -0.725  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.973   3.549  -0.048  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.740  -1.553  -1.105  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.697  -2.031   1.748  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.373  -3.140   0.366  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.192  -3.286   0.933  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.398  -2.114   2.266  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.011  -1.710  -0.758  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.642  -0.429   1.525  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.115  -0.558  -1.444  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.934   1.239  -2.120  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.090   2.088  -0.605  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.161   0.514  -1.708  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.140   1.791  -0.490  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.068   0.507   2.081  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.553   1.369   1.783  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.615  -0.371   2.313  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.779   1.836   1.293  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.450   1.661   1.822  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.147   2.838   0.546  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.156   0.487  -1.916  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.124   2.005  -1.907  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.774   2.070  -1.710  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.724   3.198  -0.696  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.999  -0.460   1.115  1.00  0.00           H  
HETATM   61  H33 UNL     1      -3.757  -1.703   1.979  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.443  -2.353   0.462  1.00  0.00           H  
HETATM   63  H35 UNL     1      -1.931  -2.881   1.021  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.277  -2.327  -1.296  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   16   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   16   43
CONECT   12   13   27   44
CONECT   13   14   18   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17
CONECT   17   50   51   52
CONECT   18   19   20   25
CONECT   19   53   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   23   24
CONECT   24   25   25   60
CONECT   25   26
CONECT   26   27   61   62
CONECT   27   28   63
CONECT   28   64
END

HMDB0062744
     RDKit          3D
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid
 64 67  0  0  0  0  0  0  0  0999 V2000
    4.3011   -1.5993   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -0.4922   -0.5036 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2467    0.2434    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.8318   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.5803    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    1.0633    1.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.9263    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481   -1.0589   -0.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0823   -2.1701    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797   -2.2802    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -1.2821    0.2842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4114   -0.8379    0.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8027    0.0985   -0.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7917    1.0728   -1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223    0.8214   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.1650    0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1089    0.3581    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.7527   -0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8141    1.8479    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    1.3539   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    2.1428   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    1.5776    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4588    2.2088    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661    0.2001    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.2351    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.6128    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.0550    0.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3476   -2.4239   -0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -2.3968   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -1.2158   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -2.0708   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.2016   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.3221    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.1585    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    1.5316   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.0089   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731    3.5492   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.5528   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.0307    1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -3.1399    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.2862    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -2.1142    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -1.7096   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.4291    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.5579   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.2390   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    2.0878   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    0.5141   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398    1.7914   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.5068    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    1.3693    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150   -0.3713    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.8355    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    1.6605    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.8381    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    0.4867   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.0045   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7743    2.0704   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    3.1984   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992   -0.4596    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -1.7029    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -2.3525    0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.8809    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766   -2.3267   -1.2963 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  1
 13 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 16  8  1  0
 25 18  1  0
 16 11  1  0
 27 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  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  1
 13 45  1  6
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  1
 28 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7alpha)-7-Hydroxy-3-oxochol-4-en-24-Oic acid	ChEBI
3-oxo-7-Hydroxychol-4-enoic acid	ChEBI
3-oxo-7alpha-Hydroxychol-4-enoic acid	ChEBI
(7a)-7-Hydroxy-3-oxochol-4-en-24-Oate	Generator
(7a)-7-Hydroxy-3-oxochol-4-en-24-Oic acid	Generator
(7alpha)-7-Hydroxy-3-oxochol-4-en-24-Oate	Generator
(7Α)-7-hydroxy-3-oxochol-4-en-24-Oate	Generator
(7Α)-7-hydroxy-3-oxochol-4-en-24-Oic acid	Generator
3-oxo-7-Hydroxychol-4-enoate	Generator
3-oxo-7a-Hydroxychol-4-enoate	Generator
3-oxo-7a-Hydroxychol-4-enoic acid	Generator
3-oxo-7alpha-Hydroxychol-4-enoate	Generator
3-oxo-7Α-hydroxychol-4-enoate	Generator
3-oxo-7Α-hydroxychol-4-enoic acid	Generator
7a-Hydroxy-3-oxochol-4-en-24-Oate	Generator
7a-Hydroxy-3-oxochol-4-en-24-Oic acid	Generator
7alpha-Hydroxy-3-oxochol-4-en-24-Oate	Generator
7Α-hydroxy-3-oxochol-4-en-24-Oate	Generator
7Α-hydroxy-3-oxochol-4-en-24-Oic acid	Generator
3-oxo-7 alpha-Hydroxychol-4-enoic acid	HMDB
7-HOC acid	HMDB

Chemical Formula

C₂₄H₃₆O₄

Average Molecular Weight

388.548

Monoisotopic Molecular Weight

388.261359639

IUPAC Name

(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoic acid

Traditional Name

(4R)-4-[(1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoic acid

CAS Registry Number

14772-95-3

SMILES

[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1

InChI Key

CFLVYJJIZHNITM-NLXMLWGDSA-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-oxo-delta-4-steroid
3-oxosteroid
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C24 bile acids, alcohols, and derivatives (LMST04010239 )

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

Biofluid or Excreta

Non-excretory biofluid

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

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	3.10	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.1	ALOGPS
logP	3.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-0.64	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	109.07 m³·mol⁻¹	ChemAxon
Polarizability	45.29 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]+	191.839	31661259
DarkChem	[M-H]-	185.955	31661259
DeepCCS	[M-2H]-	212.854	30932474
DeepCCS	[M+Na]+	186.627	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	4363.4	Standard polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3217.2	Standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid	[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C	3580.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,1TMS,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)CCC(=O)C=C1C[C@H]3O	3491.7	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,1TMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3438.4	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,1TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3444.4	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic 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)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3423.0	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,2TMS,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)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3398.2	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,2TMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3325.6	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3288.1	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3397.8	Standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,3TMS,isomer #1	C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3648.7	Standard polar	33892256
7alpha-hydroxy-3-oxochol-4-en-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]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	3747.3	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,1TBDMS,isomer #2	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3669.1	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,1TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	3677.3	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-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]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3894.2	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-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]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	3860.4	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-24-oic Acid,2TBDMS,isomer #3	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3746.6	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-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]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3936.8	Semi standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-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]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3997.2	Standard non polar	33892256
7alpha-hydroxy-3-oxochol-4-en-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]3[C@H](CC[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3875.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0rrr-0539000000-9bbdee01ce4336045788	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2232290000-fddfd37441895ce33f20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-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 - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 10V, Positive-QTOF	splash10-0fk9-0009000000-a93885d3280f63ea5024	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 20V, Positive-QTOF	splash10-0h6u-0009000000-a16d34d5059126a76095	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 40V, Positive-QTOF	splash10-0m29-1319000000-406399a9271ed6db124a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 10V, Negative-QTOF	splash10-000i-0009000000-fbf9d95da46d695a185c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 20V, Negative-QTOF	splash10-014r-0009000000-e2b2e4bfe35654aaf78e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 40V, Negative-QTOF	splash10-0a4l-9006000000-1a8efb78c25b41ef2d7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 10V, Negative-QTOF	splash10-000i-0009000000-d6e8e5069564b9f46ddf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 20V, Negative-QTOF	splash10-000i-0009000000-4c1caac9033cdb95baa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 40V, Negative-QTOF	splash10-06rf-1019000000-b7cc937da2d2cffbfbaf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 10V, Positive-QTOF	splash10-000i-0009000000-e15e024a039036e5ee55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 20V, Positive-QTOF	splash10-0f79-1029000000-1070a1f716cd568ec601	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid 40V, Positive-QTOF	splash10-00y1-3793000000-5c742c30e57326077653	2021-09-22	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

193493

PDB ID

Not Available

ChEBI ID

88109

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 7alpha-hydroxy-3-oxochol-4-en-24-oic Acid (HMDB0062744)

MOL for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

3D MOL for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

3D SDF for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

3D-SDF for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

PDB for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

3D PDB for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

SMILES for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

INCHI for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

Structure for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

3D Structure for HMDB0062744 (7alpha-hydroxy-3-oxochol-4-en-24-oic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra