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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:24:54 UTC

Update Date

2021-10-01 18:58:25 UTC

HMDB ID

HMDB0247407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7alpha,12alpha-Dihydroxycholest-4-en-3-one

Description

7alpha,12alpha-Dihydroxycholest-4-en-3-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on 7alpha,12alpha-Dihydroxycholest-4-en-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7alpha,12alpha-dihydroxycholest-4-en-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7alpha,12alpha-Dihydroxycholest-4-en-3-one 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


  Mrv1652309112102252D          

 30 33  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6926   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7394   -3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  0  0  0  0
 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END

HMDB0247407
     RDKit          3D
7alpha,12alpha-Dihydroxycholest-4-en-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    4.5581    3.0160   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    1.5492   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4714    0.5195    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.0309   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    1.6770   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395    1.7424   -1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    2.2714   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    2.0286   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.6295   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.3919   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.5034    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    0.5518   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.8362   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.5978   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.6434    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -2.9670    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4888    3.3299   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7741    1.2719   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2043   -2.2920   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.0201   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5379   -3.0085    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.6925    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.8608    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.7639    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.2087    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.0256    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.5264    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 73  1  0
 30 74  1  0
M  END


  Mrv1652309112102252D          

 30 33  0  0  0  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247407

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3

> <INCHI_KEY>
UQPYXHJTHPHOMM-UHFFFAOYSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.579301801000085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
5.140559114666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.945919730045702

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.13767424146268

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18250840216065412

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.67309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247407
     RDKit          3D
7alpha,12alpha-Dihydroxycholest-4-en-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    4.5581    3.0160   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    1.5492   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    1.4426   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.7057    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    0.7277    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.2009    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.2342    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -1.7576   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.9043    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.8102    2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.7750    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -0.9489    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -0.7376    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.3757    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -1.3766    3.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -0.1122    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.5195    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.0309   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    1.6770   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395    1.7424   -1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    2.2714   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    2.0286   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.6295   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.3919   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.5034    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    0.5518   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.8362   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.5978   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.6434    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -2.9670    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.6483   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.3299   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    3.2196    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    1.2719   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    1.6984   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    2.0995   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    0.3758   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -0.2592   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    1.2341    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.3162    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    1.8229    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.7761   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.5671    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.7005    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -2.2920   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.0201   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6093   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -3.0085    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.6925    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.8608    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.7639    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.2087    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.0256    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.5264    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.5454    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -2.2545    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917    0.5540    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.0446    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.9455    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    1.9454   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    3.3798   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    2.2714   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    2.7322   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.3229   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -0.1996   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.4225   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.3672    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.1454   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.0025   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.2941   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.0579   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -3.1579    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -3.0582   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -3.7635    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  9  1  0
 29 12  1  0
 25 13  1  0
 23 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.559  -1.092   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      21.913  -7.134   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   30                                             
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   16   20   27                                             
CONECT   27   26                                                            
CONECT   28   18                                                            
CONECT   29   14                                                            
CONECT   30   13                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0247407
HETATM    1  C1  UNL     1       4.558   3.016  -0.799  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.698   1.549  -1.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.849   1.443  -2.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.077   0.706   0.005  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.111   0.728   1.113  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.737   0.201   0.899  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.572  -1.234   0.588  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.219  -1.758  -0.657  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.286  -1.904   0.930  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.109  -1.810   2.433  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.422  -1.775   2.581  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.742  -0.949   1.411  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.137  -0.738   1.012  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.058  -0.376   2.161  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.045  -1.377   3.129  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.415  -0.112   1.622  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.471   0.519   0.289  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.656   1.031  -0.089  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.835   1.677  -1.379  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.940   1.742  -1.945  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.653   2.271  -2.026  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.387   2.029  -1.238  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.342   0.629  -0.655  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.515  -0.392  -1.751  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.078   0.503   0.102  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.810   0.552  -0.669  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.188  -0.836  -0.915  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.831  -0.598  -1.796  1.00  0.00           O  
HETATM   29  C26 UNL     1       0.028  -1.643   0.263  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.735  -2.967   0.063  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.066   3.648  -1.555  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.489   3.330  -0.787  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.052   3.220   0.174  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.774   1.272  -1.691  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.772   1.698  -1.610  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.703   2.099  -3.056  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.942   0.376  -2.453  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.452  -0.259  -0.333  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.001   1.234   0.407  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.619   0.316   2.012  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.968   1.823   1.380  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.411   0.776  -0.042  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.138   0.567   1.759  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.254  -1.701   1.418  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.204  -2.292  -0.475  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.474  -1.020  -1.424  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.609  -2.609  -1.105  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.538  -3.008   0.780  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.521  -2.692   2.972  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.433  -0.861   2.872  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.845  -2.764   2.670  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.688  -1.209   3.520  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.207   0.026   1.527  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.637  -1.526   0.449  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.663   0.545   2.636  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.311  -2.255   2.798  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.992   0.554   2.318  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.017  -1.045   1.561  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.497   0.945   0.611  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.534   1.945  -3.079  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.840   3.380  -2.074  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.553   2.271  -1.895  1.00  0.00           H  
HETATM   63  H33 UNL     1      -3.378   2.732  -0.380  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.590  -0.323  -2.090  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.852  -0.200  -2.620  1.00  0.00           H  
HETATM   66  H36 UNL     1      -3.371  -1.422  -1.442  1.00  0.00           H  
HETATM   67  H37 UNL     1      -2.043   1.367   0.827  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.025   1.145  -0.162  1.00  0.00           H  
HETATM   69  H39 UNL     1      -1.003   1.002  -1.663  1.00  0.00           H  
HETATM   70  H40 UNL     1      -0.984  -1.294  -1.594  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.526   0.058  -2.458  1.00  0.00           H  
HETATM   72  H42 UNL     1      -1.492  -3.158   0.811  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.101  -3.058  -0.984  1.00  0.00           H  
HETATM   74  H44 UNL     1       0.032  -3.764   0.158  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   29   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   29   53
CONECT   13   14   25   54
CONECT   14   15   16   55
CONECT   15   56
CONECT   16   17   57   58
CONECT   17   18   18   23
CONECT   18   19   59
CONECT   19   20   20   21
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   25
CONECT   24   64   65   66
CONECT   25   26   67
CONECT   26   27   68   69
CONECT   27   28   29   70
CONECT   28   71
CONECT   29   30
CONECT   30   72   73   74
END

HMDB0247407
     RDKit          3D
7alpha,12alpha-Dihydroxycholest-4-en-3-one
 74 77  0  0  0  0  0  0  0  0999 V2000
    4.5581    3.0160   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    1.5492   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    1.4426   -2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.7057    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    0.7277    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.2009    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.2342    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -1.7576   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -1.9043    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.8102    2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -1.7750    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -0.9489    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -0.7376    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.3757    2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454   -1.3766    3.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4145   -0.1122    1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714    0.5195    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.0309   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    1.6770   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395    1.7424   -1.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    2.2714   -2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    2.0286   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    0.6295   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.3919   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    0.5034    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    0.5518   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.8362   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -0.5978   -1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.6434    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -2.9670    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.6483   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.3299   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    3.2196    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    1.2719   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    1.6984   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    2.0995   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    0.3758   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -0.2592   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    1.2341    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.3162    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    1.8229    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.7761   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.5671    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.7005    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043   -2.2920   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.0201   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.6093   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -3.0085    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -2.6925    2.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.8608    2.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.7639    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.2087    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    0.0256    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -1.5264    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    0.5454    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -2.2545    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917    0.5540    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.0446    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.9455    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344    1.9454   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8404    3.3798   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    2.2714   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    2.7322   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.3229   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -0.1996   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.4225   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    1.3672    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.1454   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.0025   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -1.2941   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.0579   -2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -3.1579    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -3.0582   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -3.7635    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  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
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  9  1  0
 29 12  1  0
 25 13  1  0
 23 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7a,12a-Dihydroxycholest-4-en-3-one	Generator
7Α,12α-dihydroxycholest-4-en-3-one	Generator

Chemical Formula

C₂₇H₄₄O₃

Average Molecular Weight

416.646

Monoisotopic Molecular Weight

416.329045277

IUPAC Name

9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C

InChI Identifier

InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3

InChI Key

UQPYXHJTHPHOMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
7-hydroxysteroid
Oxosteroid
12-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a steroid (CPD-7237 )

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	4.58	ALOGPS
logP	5.14	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.67 m³·mol⁻¹	ChemAxon
Polarizability	50.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	236.636	30932474
DeepCCS	[M+Na]+	211.985	30932474
AllCCS	[M+H]+	207.6	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	206.0	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	210.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha,12alpha-Dihydroxycholest-4-en-3-one	CC(C)CCCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C	3991.2	Standard polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one	CC(C)CCCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C	3303.7	Standard non polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one	CC(C)CCCC(C)C1CCC2C3C(O)CC4=CC(=O)CCC4(C)C3CC(O)C12C	3602.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha,12alpha-Dihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4=CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	3400.3	Semi standard non polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4=CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	3376.3	Standard non polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3C(O[Si](C)(C)C)CC4=CC(O[Si](C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C)C12C	3479.5	Standard polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4101.7	Semi standard non polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	4015.8	Standard non polar	33892256
7alpha,12alpha-Dihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3C(O[Si](C)(C)C(C)(C)C)CC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CC(O[Si](C)(C)C(C)(C)C)C12C	3711.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-1569200000-68f7f6e49a15786924c2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one GC-MS (TBDMS_2_3) - 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 - 7alpha,12alpha-Dihydroxycholest-4-en-3-one 10V, Positive-QTOF	splash10-014i-0001900000-b21cd2eff1f03e2b7aaf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one 20V, Positive-QTOF	splash10-0670-7249500000-a49d1e776846be421517	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one 40V, Positive-QTOF	splash10-052f-9501000000-edba8deae0ca01e2878e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one 10V, Negative-QTOF	splash10-014i-0000900000-67ea14fb7a26b9b2d929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one 20V, Negative-QTOF	splash10-014i-0000900000-67ea14fb7a26b9b2d929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha-Dihydroxycholest-4-en-3-one 40V, Negative-QTOF	splash10-0gb9-0029700000-af4f6ae760ffdf64a564	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4293369

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5118592

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 ]

Enzymes

Enzyme Details

1. 3-oxo-5-beta-steroid 4-dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:: AKR1D1
Uniprot ID:: P51857
Molecular weight:: 32889.38

Enzyme Details

2. 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase

General function:: Involved in monooxygenase activity
Specific function:: Involved in bile acid synthesis and is responsible for the conversion of 7 alpha-hydroxy-4-cholesten-3-one into 7 alpha, 12 alpha-dihydroxy-4-cholesten-3-one. Responsible for the balance between formation of cholic acid and chenodeoxycholic acid. Has a rather broad substrate specificity including a number of 7-alpha-hydroxylated C27 steroids.
Gene Name:: CYP8B1
Uniprot ID:: Q9UNU6
Molecular weight:: 58068.01

Enzyme Details

3. 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase

General function:: Not Available
Specific function:: A cytochrome P450 monooxygenase involved in primary bile acid biosynthesis. Catalyzes the 12alpha-hydroxylation of 7alpha-hydroxy-4-cholesten-3-one, an intermediate metabolite in cholic acid biosynthesis (By similarity). Controls biliary balance of cholic acid and chenodeoxycholic acid, ultimately regulating the intestinal absorption of dietary lipids (PubMed:12393855, PubMed:28377401). Mechanistically, uses molecular oxygen inserting one oxygen atom into a substrate, and reducing the second into a water molecule, with two electrons provided by NADPH via cytochrome P450 reductase (CPR; NADPH--hemoprotein reductase) (By similarity).
Gene Name:: CYP8B1
Uniprot ID:: O88962
Molecular weight:: 57705.885

Showing metabocard for 7alpha,12alpha-Dihydroxycholest-4-en-3-one (HMDB0247407)

MOL for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

3D MOL for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

3D SDF for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

3D-SDF for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

PDB for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

3D PDB for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

SMILES for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

INCHI for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

Structure for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

3D Structure for HMDB0247407 (7alpha,12alpha-Dihydroxycholest-4-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes