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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:14:06 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062400

Secondary Accession Numbers

HMDB62400

Metabolite Identification

Common Name

7alpha,12alpha,26-trihydroxycholest-4-en-3-one

Description

7alpha,12alpha,26-trihydroxycholest-4-en-3-one, also known as 4-cholesten-7alpha,12alpha,26-triol-3-one, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Thus, 7alpha,12alpha,26-trihydroxycholest-4-en-3-one is considered to be a bile acid lipid molecule. 7alpha,12alpha,26-trihydroxycholest-4-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

  Mrv1652303211707142D          

 39 42  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 H   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
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 H   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  1  0  0  0  0  0  0  0  0  0
   10.5909   -1.6393    0.0000 H   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  1  0  0  0  0  0  0  0  0  0
   12.8434   -2.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1405   -1.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4995   -0.7564    0.0000 H   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
   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  1  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
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2024   -2.1542    0.0000 H   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
   12.2914   -3.2088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5463   -3.9934    0.0000 H   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
   12.0365   -2.4242    0.0000 C   0  0  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 12  9  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 30  1  0  0  0  0
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 18 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 12 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END

HMDB0062400
     RDKit          3D
7alpha,12alpha,26-trihydroxycholest-4-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.7815   -0.3797    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -0.0146   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0038   -1.5099   -2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0205   -0.7098   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.6789    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    1.0552   -0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    0.8742   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3932    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    0.7031    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    1.0972    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.1944    1.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4467    0.3379    1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9216   -0.8056    0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5077   -0.3446    2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.2539    2.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3918   -0.4471    3.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    0.3939    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789   -1.3688    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -0.5495    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.0332   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    0.4344   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.1312   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -2.0929   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.7530    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -1.9924    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.4994    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -0.8423   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.0152    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.3504   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    2.1870   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    1.1507   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8422    1.6366   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7924    1.5524    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.1933    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    2.1542    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1246    1.1259   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.8006   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.9168   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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 24 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
M  END

  Mrv1652303211707142D          

 39 42  0  0  1  0            999 V2000
    6.9960   -2.9136    0.0000 H   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
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0  0  0  0  0  0
    9.8538   -2.9136    0.0000 H   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
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   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  1  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
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.5463   -3.9934    0.0000 H   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
   12.0365   -2.4242    0.0000 C   0  0  2  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 12  9  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 35 38  1  0  0  0  0
 12 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062400

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
WOODKECARRKLJJ-DIJRFRLPSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.30788671984809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.781834227999999

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.41832287471465

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.13767424146268

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1706688865984406

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
124.52479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062400
     RDKit          3D
7alpha,12alpha,26-trihydroxycholest-4-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.7815   -0.3797    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -0.0146   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.2089   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   -1.5099   -2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -0.9196    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -0.7098   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.6789    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    1.0552   -0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    0.8742   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3932    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    0.7031    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    1.0972    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.1944    1.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4467    0.3379    1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9216   -0.8056    0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9171   -1.2673   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.4148   -1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2541   -1.2978   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5773   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5260    1.9840   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -0.3765   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1313    0.9472   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474   -1.3642   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -0.7994   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    0.1236   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338    0.9580   -0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    0.0364    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.2135    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.3446    2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.2539    2.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3918   -0.4471    3.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    0.3939    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789   -1.3688    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -0.5495    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.0332   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    0.4344   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.1312   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -2.0929   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.7530    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -1.9924    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.4994    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -0.8423   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.0152    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.3504   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    2.1870   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    1.1507   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.0822   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.6366   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.7231    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.5524    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.1933    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    2.1542    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.8732    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.8427    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    1.2824    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.6371    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.5556   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -2.2730   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.1598   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -1.8416   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    2.6759   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.4944    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    1.9725   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.1259   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.8006   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.9168   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -2.3210   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -1.6387   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.6663   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -0.3184   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217    0.1655    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.4511    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    0.0299    3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    1.2735    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -1.3082    3.1502 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  1
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
M  END

HEADER    PROTEIN                                 21-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-17         0                                  
HETATM    1  H   UNK     0      13.059  -5.439   0.000  0.00  0.00           H+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      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.725  -4.669   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      18.394  -5.439   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      19.770  -3.060   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      23.974  -4.845   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      24.529  -2.236   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      27.066  -1.412   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      25.559  -1.092   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      26.511  -4.021   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      23.420  -7.454   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      21.913  -7.134   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   38                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   38                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   32                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   18   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   12   16   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0062400
HETATM    1  C1  UNL     1       7.782  -0.380   0.445  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.449  -0.015  -0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.661  -0.209  -1.707  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.004  -1.510  -2.005  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.419  -0.920   0.358  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.020  -0.710  -0.189  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.610   0.679   0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.202   1.055  -0.352  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.167   0.874  -1.842  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.142   0.393   0.415  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.162   0.703   1.897  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.274   1.097   2.255  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.980   0.194   1.293  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.447   0.338   1.206  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.922  -0.806   0.296  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.917  -1.267  -0.652  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.769  -0.415  -1.015  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.254  -1.298  -1.443  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.289   0.577  -0.002  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.526   1.984  -0.406  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.258  -0.376  -0.231  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.131   0.947  -0.958  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.947  -1.364  -1.109  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.270  -0.799  -1.582  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.868   0.124  -0.611  1.00  0.00           C  
HETATM   26  O3  UNL     1      -7.734   0.958  -0.878  1.00  0.00           O  
HETATM   27  C24 UNL     1      -6.389   0.036   0.788  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.093  -0.213   1.008  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.508  -0.345   2.347  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.144   0.254   2.534  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.392  -0.447   3.480  1.00  0.00           O  
HETATM   32  H1  UNL     1       8.532   0.394   0.191  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.079  -1.369   0.001  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.634  -0.550   1.512  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.199   1.033  -0.014  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.525   0.434  -1.991  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.810   0.131  -2.323  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.222  -2.093  -1.768  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.401  -0.753   1.449  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.716  -1.992   0.219  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.371  -1.499   0.177  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.073  -0.842  -1.310  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.803   1.015   1.140  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.272   1.350  -0.529  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.219   2.187  -0.218  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.162   1.151  -2.283  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.523  -0.082  -2.209  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.842   1.637  -2.353  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.325  -0.723   0.335  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.792   1.552   2.163  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.380  -0.193   2.512  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.460   2.154   1.964  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.505   0.873   3.294  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.722  -0.843   1.512  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.819   1.282   0.751  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.157  -1.637   1.029  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.426  -1.556  -1.622  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.510  -2.273  -0.309  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.018   0.160  -1.942  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.161  -1.842  -2.170  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.331   2.676  -0.274  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.364   2.494   0.126  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.903   1.973  -1.474  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.125   1.126  -1.334  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.459   1.801  -0.328  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.816   0.917  -1.827  1.00  0.00           H  
HETATM   67  H36 UNL     1      -5.140  -2.321  -0.575  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.390  -1.639  -2.026  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.993  -1.666  -1.663  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.224  -0.318  -2.565  1.00  0.00           H  
HETATM   71  H40 UNL     1      -7.022   0.165   1.627  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.432  -1.451   2.601  1.00  0.00           H  
HETATM   73  H42 UNL     1      -5.230   0.030   3.116  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.296   1.274   2.948  1.00  0.00           H  
HETATM   75  H44 UNL     1      -2.055  -1.308   3.150  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    5   35
CONECT    3    4   36   37
CONECT    4   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   19   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   19   54
CONECT   14   15   30   55
CONECT   15   16   21   56
CONECT   16   17   57   58
CONECT   17   18   19   59
CONECT   18   60
CONECT   19   20
CONECT   20   61   62   63
CONECT   21   22   23   28
CONECT   22   64   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   26   27
CONECT   27   28   28   71
CONECT   28   29
CONECT   29   30   72   73
CONECT   30   31   74
CONECT   31   75
END

HMDB0062400
     RDKit          3D
7alpha,12alpha,26-trihydroxycholest-4-en-3-one
 75 78  0  0  0  0  0  0  0  0999 V2000
    7.7815   -0.3797    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485   -0.0146   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.2089   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038   -1.5099   -2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -0.9196    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -0.7098   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.6789    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    1.0552   -0.3525 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    0.8742   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.3932    0.4146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1619    0.7031    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745    1.0972    2.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.1944    1.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4467    0.3379    1.2055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9216   -0.8056    0.2956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9171   -1.2673   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.4148   -1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2541   -1.2978   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5773   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5260    1.9840   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -0.3765   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1313    0.9472   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474   -1.3642   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2697   -0.7994   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8683    0.1236   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338    0.9580   -0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3894    0.0364    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -0.2135    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.3446    2.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.2539    2.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3918   -0.4471    3.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    0.3939    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0789   -1.3688    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -0.5495    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987    1.0332   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254    0.4344   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099    0.1312   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -2.0929   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009   -0.7530    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -1.9924    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -1.4994    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -0.8423   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.0152    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.3504   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    2.1870   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    1.1507   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.0822   -2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.6366   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.7231    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.5524    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -0.1933    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    2.1542    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.8732    3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -0.8427    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    1.2824    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -1.6371    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.5556   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -2.2730   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.1598   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -1.8416   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308    2.6759   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.4944    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    1.9725   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.1259   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.8006   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164    0.9168   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -2.3210   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -1.6387   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926   -1.6663   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -0.3184   -2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0217    0.1655    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.4511    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    0.0299    3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    1.2735    2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -1.3082    3.1502 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 10  1  0
 28 21  1  0
 19 13  1  0
 30 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  1
 16 57  1  0
 16 58  1  0
 17 59  1  6
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Cholesten-7alpha,12alpha,26-triol-3-one	ChEBI
4-Cholesten-7alpha,12alpha,27-triol-3-one	ChEBI
4-Cholesten-7a,12a,26-triol-3-one	Generator
4-Cholesten-7α,12α,26-triol-3-one	Generator
4-Cholesten-7a,12a,27-triol-3-one	Generator
4-Cholesten-7α,12α,27-triol-3-one	Generator
7a,12a,26-Trihydroxycholest-4-en-3-one	Generator
7Α,12α,26-trihydroxycholest-4-en-3-one	Generator

Chemical Formula

C₂₇H₄₄O₄

Average Molecular Weight

432.645

Monoisotopic Molecular Weight

432.323959897

IUPAC Name

(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H44O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h12,16-17,20-25,28,30-31H,5-11,13-15H2,1-4H3/t16?,17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

WOODKECARRKLJJ-DIJRFRLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl 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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

26-hydroxysteroid
Trihydroxy bile acid, alcohol, or derivatives
3-oxo-delta-4-steroid
3-oxosteroid
7-hydroxysteroid
12-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Fatty alcohol
Cyclohexenone
Fatty acyl
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:48833 )
7alpha-hydroxy steroid (CHEBI:48833 )
cholestanoid (CHEBI:48833 )
12alpha-hydroxy steroid (CHEBI:48833 )
26-hydroxy steroid (CHEBI:48833 )
C27 bile acids, alcohols, and derivatives (LMST04030158 )

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

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

Excreta

Biofluid or Excreta

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

Organ

Source

Exogenous

Exogenous (HMDB: HMDB0062400)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.017 g/l	ALOGPS
LogP	3.66	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.66	ALOGPS
logP	3.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.52 m³·mol⁻¹	ChemAxon
Polarizability	52.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.613	31661259
DarkChem	[M-H]-	196.018	31661259
DeepCCS	[M-2H]-	220.185	30932474
DeepCCS	[M+Na]+	194.091	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	206.6	32859911
AllCCS	[M+Na-2H]-	208.7	32859911
AllCCS	[M+HCOO]-	211.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha,12alpha,26-trihydroxycholest-4-en-3-one	[H]C(C)(CO)CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	4067.7	Standard polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one	[H]C(C)(CO)CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	3657.8	Standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one	[H]C(C)(CO)CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C	4004.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)CO[Si](C)(C)C	3718.0	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TMS,isomer #2	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3671.1	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TMS,isomer #3	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	3706.3	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TMS,isomer #4	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3594.7	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)CO[Si](C)(C)C	3676.3	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TMS,isomer #2	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3630.4	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TMS,isomer #3	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O)CO[Si](C)(C)C	3560.8	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TMS,isomer #4	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C	3623.0	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TMS,isomer #5	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3487.6	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TMS,isomer #6	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O	3543.7	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3588.4	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TMS,isomer #2	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O)CO[Si](C)(C)C	3494.7	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TMS,isomer #3	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3467.5	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TMS,isomer #4	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C	3486.3	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,4TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3460.4	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,4TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3567.5	Standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,4TMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C)C=C1C[C@H]3O[Si](C)(C)C)CO[Si](C)(C)C	3566.7	Standard polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)CO[Si](C)(C)C(C)(C)C	3948.6	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TBDMS,isomer #2	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3887.6	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TBDMS,isomer #3	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	3917.0	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,1TBDMS,isomer #4	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	3819.9	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O)CO[Si](C)(C)C(C)(C)C	4111.1	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TBDMS,isomer #2	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4063.8	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TBDMS,isomer #3	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O)CO[Si](C)(C)C(C)(C)C	4023.3	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TBDMS,isomer #4	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	4055.5	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TBDMS,isomer #5	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3916.0	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,2TBDMS,isomer #6	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O	3974.5	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4249.7	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TBDMS,isomer #2	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O)CO[Si](C)(C)C(C)(C)C	4155.3	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TBDMS,isomer #3	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4102.4	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,3TBDMS,isomer #4	CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	4118.8	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,4TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4312.5	Semi standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,4TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	4287.4	Standard non polar	33892256
7alpha,12alpha,26-trihydroxycholest-4-en-3-one,4TBDMS,isomer #1	CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC=C(O[Si](C)(C)C(C)(C)C)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3828.4	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,26-trihydroxycholest-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy0-0665900000-6250a3c320a01ae66b7d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1420139000-596075e0aa8a8b4f6a6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 10V, Positive-QTOF	splash10-014j-0006900000-7a7a143fa72318a6e4e6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 20V, Positive-QTOF	splash10-00kb-1009400000-fa3f8269471e934add5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 40V, Positive-QTOF	splash10-000i-2309100000-aea8befb2b6623ccd0d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 10V, Negative-QTOF	splash10-001i-0001900000-3d555841268c5ba0bbad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 20V, Negative-QTOF	splash10-01q9-0002900000-232fd7503313d21ba9ec	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 40V, Negative-QTOF	splash10-0079-3009300000-806231195061adbd40ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 10V, Negative-QTOF	splash10-001i-0000900000-f99193fc2ae16b7de32c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 20V, Negative-QTOF	splash10-001i-0000900000-9d5a3610db94486f5ce0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 40V, Negative-QTOF	splash10-004i-0001900000-1f5b1e04099ecbeaa9ac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 10V, Positive-QTOF	splash10-00lr-0001900000-93e37327515ce83fd259	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 20V, Positive-QTOF	splash10-02ta-3529400000-99c683427d06232681b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha,12alpha,26-trihydroxycholest-4-en-3-one 40V, Positive-QTOF	splash10-0a4i-9611000000-cc21e6253933ef1ca4dc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24755528

PDB ID

Not Available

ChEBI ID

48833

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 7alpha,12alpha,26-trihydroxycholest-4-en-3-one (HMDB0062400)

MOL for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

3D MOL for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

3D SDF for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

3D-SDF for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

PDB for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

3D PDB for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

SMILES for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

INCHI for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

Structure for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

3D Structure for HMDB0062400 (7alpha,12alpha,26-trihydroxycholest-4-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra