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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:17:19 UTC

Update Date

2021-09-26 22:55:11 UTC

HMDB ID

HMDB0246256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid

Description

3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid, also known as 3a,12b-dihydroxy-5a-cholan-24-Oate or deoxycholate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3alpha,12beta-dihydroxy-5alpha-cholan-24-oic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652305221920232D          

 28 31  0  0  0  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0246256
     RDKit          3D
3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2322    0.3854    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -0.0895    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.6051   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.3607   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627   -1.0139   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.9350   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.3087   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.3067   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.3855    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.6847    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.5783    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5059    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.7927    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    1.7602    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.4919    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    0.5703    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.7042   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289   -1.4578    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -1.5317   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.9839   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.7043    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -1.8491    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.4763    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -0.2000   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7476   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.0410   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.7722   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.1683   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.2839    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    1.3421    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.6411    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.1616   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.2816   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7346   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    1.0691   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7778   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -2.0283   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.8362   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -1.8190    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.2416    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -1.3921    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.5189    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.4273    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -0.0247    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    2.6818    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    2.0577    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    2.6029    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.8922   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.4235    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    1.0102    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    1.2896   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -0.4155   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -2.2279    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -1.4187   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -2.6185   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -1.6178   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.0370   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -2.6803    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.4840    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.2800    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -1.4559    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -1.1577   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.1924   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.4937   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    1.9337   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    2.3476   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    2.3404    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    2.9383    0.1288 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 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  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END


  Mrv1652305221920232D          

 28 31  0  0  0  0            999 V2000
    0.7294   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246256

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/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/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)

> <INCHI_KEY>
KXGVEGMKQFWNSR-UHFFFAOYSA-N

> <FORMULA>
C24H40O4

> <MOLECULAR_WEIGHT>
392.572

> <EXACT_MASS>
392.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54991858783086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.7912592536666683

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396318179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656794864149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3511899140388809

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.19679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246256
     RDKit          3D
3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2322    0.3854    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -0.0895    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.6051   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.3607   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627   -1.0139   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.9350   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.3087   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.3067   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.3855    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.6847    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.5783    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5059    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.7927    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    1.7602    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.4919    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    0.5703    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.7042   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289   -1.4578    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -1.5317   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.9839   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.7043    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -1.8491    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.4763    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -0.2000   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7476   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.0410   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.7722   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.1683   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.2839    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    1.3421    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.6411    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.1616   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.2816   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7346   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    1.0691   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7778   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -2.0283   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.8362   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -1.8190    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.2416    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -1.3921    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.5189    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.4273    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -0.0247    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    2.6818    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    2.0577    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    2.6029    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.8922   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.4235    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    1.0102    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    1.2896   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -0.4155   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -2.2279    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -1.4187   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -2.6185   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -1.6178   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.0370   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -2.6803    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.4840    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.2800    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -1.4559    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -1.1577   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.1924   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.4937   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    1.9337   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    2.3476   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    2.3404    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    2.9383    0.1288 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 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  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.160  -1.418   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    9   14                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9    4   22                                                       
CONECT   10   11   16                                                       
CONECT   11   10   23                                                       
CONECT   12   15   16                                                       
CONECT   13   20   21                                                       
CONECT   14    1    4   18                                                  
CONECT   15    5   12   23                                                  
CONECT   16   10   12   25                                                  
CONECT   17    6   19   20                                                  
CONECT   18    7   14   24                                                  
CONECT   19    8   17   24                                                  
CONECT   20   13   17   23                                                  
CONECT   21   13   24   26                                                  
CONECT   22    9   27   28                                                  
CONECT   23    2   11   15   20                                             
CONECT   24    3   18   19   21                                             
CONECT   25   16                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0246256
HETATM    1  C1  UNL     1       4.232   0.385   1.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.726  -0.089   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.443   0.605  -1.098  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.932   0.361  -1.100  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.363  -1.014  -1.285  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.566  -1.935  -1.526  1.00  0.00           O  
HETATM    7  O2  UNL     1       7.712  -1.309  -1.189  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.276  -0.307  -0.129  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.903  -1.386   0.903  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.073  -0.685   1.918  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.563   0.578   1.276  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.914   0.506   1.215  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.658   1.793   1.220  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.913   1.760   0.348  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.630   0.492   0.683  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.018   0.570   0.180  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.651  -0.704  -0.253  1.00  0.00           C  
HETATM   18  O3  UNL     1      -6.129  -1.458   0.846  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.805  -1.532  -1.175  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.403  -0.984  -1.215  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.841  -0.704   0.166  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.166  -1.849   1.138  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.369  -0.476   0.138  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.751  -0.200  -1.188  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.367   0.748  -1.217  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.094   2.041  -1.555  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.298   0.772  -0.017  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.912   2.168  -0.114  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.970  -0.284   1.844  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.812   1.342   1.177  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.482   0.641   2.089  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.126  -1.162  -0.018  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.080   0.282  -2.095  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.386   1.735  -1.004  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.384   1.069  -1.840  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.286   0.778  -0.103  1.00  0.00           H  
HETATM   37  H9  UNL     1       8.083  -2.028  -0.582  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.168  -0.836  -1.125  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.777  -1.819   1.398  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.368  -2.242   0.423  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.225  -1.392   2.171  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.563  -0.519   2.901  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.849   1.427   1.943  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.231  -0.025   2.172  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.104   2.682   0.913  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.046   2.058   2.252  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.575   2.603   0.705  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.702   1.892  -0.714  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.649   0.424   1.809  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.662   1.010   0.982  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.085   1.290  -0.672  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.601  -0.416  -0.797  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.605  -2.228   0.494  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.193  -1.419  -2.234  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.861  -2.618  -0.987  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.739  -1.618  -1.816  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.534   0.037  -1.689  1.00  0.00           H  
HETATM   58  H30 UNL     1      -3.675  -2.680   0.661  1.00  0.00           H  
HETATM   59  H31 UNL     1      -3.665  -1.484   2.061  1.00  0.00           H  
HETATM   60  H32 UNL     1      -2.189  -2.280   1.518  1.00  0.00           H  
HETATM   61  H33 UNL     1      -0.896  -1.456   0.470  1.00  0.00           H  
HETATM   62  H34 UNL     1      -0.419  -1.158  -1.699  1.00  0.00           H  
HETATM   63  H35 UNL     1      -1.523   0.192  -1.919  1.00  0.00           H  
HETATM   64  H36 UNL     1       1.050   0.494  -2.086  1.00  0.00           H  
HETATM   65  H37 UNL     1      -0.646   1.934  -2.347  1.00  0.00           H  
HETATM   66  H38 UNL     1       2.117   2.348  -1.188  1.00  0.00           H  
HETATM   67  H39 UNL     1       2.717   2.340   0.580  1.00  0.00           H  
HETATM   68  H40 UNL     1       1.133   2.938   0.129  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   19   52
CONECT   18   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23
CONECT   22   58   59   60
CONECT   23   24   61
CONECT   24   25   62   63
CONECT   25   26   27   64
CONECT   26   65
CONECT   27   28
CONECT   28   66   67   68
END

HMDB0246256
     RDKit          3D
3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid
 68 71  0  0  0  0  0  0  0  0999 V2000
    4.2322    0.3854    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -0.0895    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    0.6051   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.3607   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627   -1.0139   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.9350   -1.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.3087   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -0.3067   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.3855    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.6847    1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.5783    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5059    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.7927    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    1.7602    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.4919    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0180    0.5703    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.7042   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1289   -1.4578    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -1.5317   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.9839   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.7043    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -1.8491    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.4763    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -0.2000   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.7476   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.0410   -1.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977    0.7722   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    2.1683   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.2839    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    1.3421    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.6411    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.1616   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.2816   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7346   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    1.0691   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7778   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -2.0283   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.8362   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -1.8190    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -2.2416    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -1.3921    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -0.5189    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    1.4273    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -0.0247    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    2.6818    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    2.0577    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    2.6029    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    1.8922   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    0.4235    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6620    1.0102    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850    1.2896   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -0.4155   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6046   -2.2279    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -1.4187   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   -2.6185   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -1.6178   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    0.0370   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -2.6803    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.4840    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.2800    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965   -1.4559    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194   -1.1577   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.1924   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.4937   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    1.9337   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    2.3476   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    2.3404    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    2.9383    0.1288 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  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 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  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a,12b-Dihydroxy-5a-cholan-24-Oate	Generator
3a,12b-Dihydroxy-5a-cholan-24-Oic acid	Generator
3alpha,12beta-Dihydroxy-5alpha-cholan-24-Oate	Generator
3Α,12β-dihydroxy-5α-cholan-24-Oate	Generator
3Α,12β-dihydroxy-5α-cholan-24-Oic acid	Generator
Deoxycholate	HMDB

Chemical Formula

C₂₄H₄₀O₄

Average Molecular Weight

392.572

Monoisotopic Molecular Weight

392.292659768

IUPAC Name

4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

Traditional Name

4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C24H40O4/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/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)

InChI Key

KXGVEGMKQFWNSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.3	ALOGPS
logP	3.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.2 m³·mol⁻¹	ChemAxon
Polarizability	46.55 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
DeepCCS	[M-2H]-	227.711	30932474
DeepCCS	[M+Na]+	203.063	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	203.3	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid	CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3149.1	Standard polar	33892256
3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid	CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	2881.6	Standard non polar	33892256
3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid	CC(CCC(O)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C	3447.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-0119000000-c9b70e50e3c7d399a348	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-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 - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 10V, Positive-QTOF	splash10-002f-0019000000-29dd7a61f282d9750e03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 20V, Positive-QTOF	splash10-0abc-3159000000-8e9dbfb4a0337649d1b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 40V, Positive-QTOF	splash10-0a4j-9740000000-11f4e5997fe2172f813a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 10V, Negative-QTOF	splash10-0006-0009000000-7eba834115ee2c679208	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 20V, Negative-QTOF	splash10-0006-0009000000-93035c7b2c4fda529f06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid 40V, Negative-QTOF	splash10-000i-1049000000-e25f8794872bcca4fb18	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012780

KNApSAcK ID

Not Available

Chemspider ID

2881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deoxycholic acid

METLIN ID

Not Available

PubChem Compound

2987

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid (HMDB0246256)

MOL for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D MOL for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D SDF for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D-SDF for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

PDB for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D PDB for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

SMILES for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

INCHI for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

Structure for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

3D Structure for HMDB0246256 (3alpha,12beta-Dihydroxy-5alpha-cholan-24-oic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra