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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:04:24 UTC

Update Date

2021-09-23 17:04:24 UTC

HMDB ID

HMDB0302345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholest-7-en-3beta-ol

Description

Cholest-7-en-3beta-ol 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 a small amount of articles have been published on Cholest-7-en-3beta-ol.

Structure

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


  Mrv0541 02241212352D          

 28 31  0  0  0  0            999 V2000
   -2.3388   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -2.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3388   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9099   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.8466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6624    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0302345
     RDKit          3D
Cholest-7-en-3beta-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
    6.5060    0.6001    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.6721    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -1.7996    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -1.0425    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.2532   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -0.1426   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.0046   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7055    2.0189   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.7599    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    2.1580    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    2.2107   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.9162    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9078    1.0651    0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1799    1.5527    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.6735    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.4056    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.7948    0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0924   -2.0391    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -0.9917    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.3188    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.1825    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0417   -0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3514   -0.6429   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    1.0460    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    1.4270    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    0.4200   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5875   -1.9521    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4049    3.0173   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.7173   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    2.1535   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3630    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6131    2.1315    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.2318   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6077    0.8336   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.5363   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.7207   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960    0.1811   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -0.9308   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3689    1.3095    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.2805    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -1.9943    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.2068    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.8939    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9522   -0.2840   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.4599   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0
 18 20  1  0
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 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
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 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
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  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
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 11 50  1  0
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 28 72  1  0
 28 73  1  0
 28 74  1  0
M  END


  Mrv0541 02241212352D          

 28 31  0  0  0  0            999 V2000
   -2.3388   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -2.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3388   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9099   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.8466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6624    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302345

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1

> <INCHI_KEY>
IZVFFXVYBHFIHY-HRBMGCSQSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40774840025862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302345
     RDKit          3D
Cholest-7-en-3beta-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
    6.5060    0.6001    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.6721    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -1.7996    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -1.0425    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.2532   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -0.1426   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.0046   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7055    2.0189   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.7599    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    2.1580    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    2.2107   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.9162    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.3856   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.8924   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.1088   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.6657   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.1490   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    1.0651    0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1799    1.5527    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.6735    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.4056    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.7948    0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0924   -2.0391    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -0.9917    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.3188    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.1825    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0417   -0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3514   -0.6429   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    1.0460    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    1.4270    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    0.4200   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.5434    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -1.6012   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069   -1.7969    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -2.7835    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -1.9521    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -0.2409    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.6254    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -2.1645   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.3036   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.5789   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    1.5343    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0173   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.7173   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    2.1535   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3630    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.9521    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.1315    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.2318   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    3.0929   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.9831    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.8746   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.8336   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.5363   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.7207   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960    0.1811   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -0.9308   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    1.8512   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208    0.9334    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -0.1233    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    1.5816    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    1.3095    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.2805    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -1.9943    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.2068    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.8939    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -1.7518   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -2.4031    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.7630    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.9623    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -2.1477    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.2840   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.4599   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.7700   -1.5068 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.366  -2.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.699  -3.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.699  -4.580   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.366  -5.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.032  -4.580   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.032  -3.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.698  -2.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.698  -5.350   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.365  -4.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.365  -3.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.365   0.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.698  -0.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.303   0.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.969  -0.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.969  -2.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.636  -2.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.636  -0.730   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.033  -5.350   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.032  -1.500   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.969   0.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.636   2.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.303   1.580   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.970   1.580   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.304   2.350   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.637   1.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.971   2.350   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.637   0.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.969   2.350   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0302345
HETATM    1  C1  UNL     1       6.506   0.600   0.289  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.122  -0.672   0.972  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.023  -1.800   0.476  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.707  -1.043   1.051  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.900  -1.253  -0.154  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.622  -0.143  -1.081  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.828   1.005  -0.577  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.706   2.019  -1.698  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.613   0.760   0.203  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.063   2.158   0.571  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.138   2.211  -0.357  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.705   0.916   0.072  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.883   0.386  -0.506  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.705   0.892  -1.407  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.885   0.109  -1.841  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.517  -0.666  -0.715  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.897  -0.149  -0.481  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.908   1.065   0.403  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.180   1.553   0.580  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.231   0.674   1.699  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.794   0.406   1.399  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.666  -0.795   0.516  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.092  -2.039   1.248  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.241  -0.992   0.019  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.284  -1.319   1.120  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.147  -1.183   0.791  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.476  -0.042  -0.205  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.351  -0.643  -1.529  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.447   1.046   0.771  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.786   1.427   0.370  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.872   0.420  -0.763  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.465  -0.543   2.055  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.249  -1.601  -0.604  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.007  -1.797   0.990  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.578  -2.784   0.615  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.588  -1.952   1.697  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.184  -0.241   1.664  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.888  -1.625   0.206  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.247  -2.165  -0.755  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.621   0.304  -1.387  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.258  -0.579  -2.034  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.511   1.534   0.126  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.405   3.017  -1.398  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.176   1.717  -2.582  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.782   2.154  -2.044  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.935   0.363   1.218  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.765   2.952   0.511  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.613   2.131   1.607  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.148   2.232  -1.421  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.739   3.093  -0.063  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.823   0.983   1.197  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.463   1.875  -1.785  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.608   0.834  -2.289  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.552  -0.536  -2.680  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.641  -1.721  -1.106  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.296   0.181  -1.478  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.591  -0.931  -0.117  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.287   1.851  -0.057  1.00  0.00           H  
HETATM   59  H31 UNL     1      -7.821   0.933   0.963  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.745  -0.123   2.240  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.265   1.582   2.366  1.00  0.00           H  
HETATM   62  H34 UNL     1      -3.369   1.310   0.927  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.265   0.281   2.363  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.200  -1.994   1.423  1.00  0.00           H  
HETATM   65  H37 UNL     1      -3.540  -2.207   2.190  1.00  0.00           H  
HETATM   66  H38 UNL     1      -3.958  -2.894   0.531  1.00  0.00           H  
HETATM   67  H39 UNL     1      -2.303  -1.752  -0.751  1.00  0.00           H  
HETATM   68  H40 UNL     1      -1.466  -2.403   1.385  1.00  0.00           H  
HETATM   69  H41 UNL     1      -1.499  -0.763   2.052  1.00  0.00           H  
HETATM   70  H42 UNL     1       0.762  -0.962   1.686  1.00  0.00           H  
HETATM   71  H43 UNL     1       0.558  -2.148   0.373  1.00  0.00           H  
HETATM   72  H44 UNL     1       0.952  -0.284  -2.359  1.00  0.00           H  
HETATM   73  H45 UNL     1      -0.705  -0.460  -1.909  1.00  0.00           H  
HETATM   74  H46 UNL     1       0.406  -1.770  -1.507  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   14   24
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   22   55
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24
CONECT   23   64   65   66
CONECT   24   25   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   72   73   74
END

HMDB0302345
     RDKit          3D
Cholest-7-en-3beta-ol
 74 77  0  0  0  0  0  0  0  0999 V2000
    6.5060    0.6001    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.6721    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -1.7996    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073   -1.0425    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.2532   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -0.1426   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    1.0046   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7055    2.0189   -1.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.7599    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    2.1580    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    2.2107   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    0.9162    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.3856   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.8924   -1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.1088   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168   -0.6657   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.1490   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078    1.0651    0.4035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1799    1.5527    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    0.6735    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.4056    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.7948    0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0924   -2.0391    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -0.9917    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -1.3188    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -1.1825    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.0417   -0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3514   -0.6429   -1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    1.0460    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    1.4270    0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720    0.4200   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.5434    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -1.6012   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069   -1.7969    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -2.7835    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -1.9521    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -0.2409    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.6254    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -2.1645   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.3036   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -0.5789   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    1.5343    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0173   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    1.7173   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    2.1535   -2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3630    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    2.9521    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    2.1315    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.2318   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    3.0929   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    0.9831    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.8746   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.8336   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.5363   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -1.7207   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960    0.1811   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -0.9308   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    1.8512   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208    0.9334    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -0.1233    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    1.5816    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689    1.3095    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.2805    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -1.9943    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.2068    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.8939    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -1.7518   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659   -2.4031    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.7630    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -0.9623    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582   -2.1477    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.2840   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -0.4599   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -1.7700   -1.5068 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cholest-7-en-3b-ol	Generator
Cholest-7-en-3β-ol	Generator

Chemical Formula

C₂₇H₄₆O

Average Molecular Weight

386.6535

Monoisotopic Molecular Weight

386.354866094

IUPAC Name

(2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

(2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1

InChI Key

IZVFFXVYBHFIHY-HRBMGCSQSA-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
Cholesterol
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302345)

Food

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

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	7.4	ALOGPS
logP	7.11	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.62 m³·mol⁻¹	ChemAxon
Polarizability	50.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	204.239	32859911
AllCCS	[M+H-H2O]+	202.074	32859911
AllCCS	[M+Na]+	206.803	32859911
AllCCS	[M+NH4]+	206.233	32859911
AllCCS	[M-H]-	202.191	32859911
AllCCS	[M+Na-2H]-	203.991	32859911
AllCCS	[M+HCOO]-	206.129	32859911
DeepCCS	[M-2H]-	234.125	30932474
DeepCCS	[M+Na]+	210.119	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	26.6758 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3633.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	759.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	317.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	324.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	669.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1273.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1152.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2245.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	767.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2293.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	750.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	727.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 10V, Positive-QTOF	splash10-014r-0009000000-88fe25051d65e99ecb32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 20V, Positive-QTOF	splash10-05p9-3149000000-d25373f7179ed89b61dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 40V, Positive-QTOF	splash10-0c00-6359000000-8bff83f3efe22597deab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 10V, Negative-QTOF	splash10-000i-0009000000-82b1527837d67c6be40a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 20V, Negative-QTOF	splash10-000i-0009000000-e2badd995ee41a69b18f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 40V, Negative-QTOF	splash10-0ldi-1009000000-96f6e67651380e1c959e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 10V, Positive-QTOF	splash10-000i-0009000000-2bec7ebe240c2c5c3891	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 20V, Positive-QTOF	splash10-052o-9125000000-4d96ddc5b38aa5d1312d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 40V, Positive-QTOF	splash10-0btc-9810000000-3a39ec541aa17a5952b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 10V, Negative-QTOF	splash10-000i-0009000000-c037f2d2f217e99b79ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 20V, Negative-QTOF	splash10-000i-0009000000-c037f2d2f217e99b79ac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-7-en-3beta-ol 40V, Negative-QTOF	splash10-000i-0009000000-0664c410862db937f7d6	2021-10-21	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

FDB004210

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

25202178

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

Not Available

Showing metabocard for Cholest-7-en-3beta-ol (HMDB0302345)

MOL for HMDB0302345 (Cholest-7-en-3beta-ol)

3D MOL for HMDB0302345 (Cholest-7-en-3beta-ol)

3D SDF for HMDB0302345 (Cholest-7-en-3beta-ol)

3D-SDF for HMDB0302345 (Cholest-7-en-3beta-ol)

PDB for HMDB0302345 (Cholest-7-en-3beta-ol)

3D PDB for HMDB0302345 (Cholest-7-en-3beta-ol)

SMILES for HMDB0302345 (Cholest-7-en-3beta-ol)

INCHI for HMDB0302345 (Cholest-7-en-3beta-ol)

Structure for HMDB0302345 (Cholest-7-en-3beta-ol)

3D Structure for HMDB0302345 (Cholest-7-en-3beta-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra