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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:13:42 UTC

Update Date

2022-03-07 03:17:54 UTC

HMDB ID

HMDB0062394

Secondary Accession Numbers

HMDB62394

Metabolite Identification

Common Name

4α-methyl-cholesta-8-enol

Description

4alpha-methyl-5alpha-cholest-8-en-3beta-ol, also known as methost-8-enol or 4α-methylcholesta-8-en-3β-ol, belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Thus, 4alpha-methyl-5alpha-cholest-8-en-3beta-ol is considered to be a sterol lipid molecule. 4alpha-methyl-5alpha-cholest-8-en-3beta-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

6452640
  Mrv1652301231920092D          

 29 32  0  0  1  0            999 V2000
    2.0919   -2.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5783    0.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5969   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8149   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  1  0  0  0
  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  6  0  0  0
 16 22  1  0  0  0  0
 16 24  1  6  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0062394
     RDKit          3D
4α-methyl-cholesta-8-enol
 77 80  0  0  0  0  0  0  0  0999 V2000
    5.8260    1.5829   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.3984   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -0.0326   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -0.6865   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.4218   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.6611   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6342    0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6666   -2.3741    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.0683    1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958    0.0020    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.4946    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.2592    1.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6425    0.3189    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.0113   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -0.8576   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.4488   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.4813    0.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8476    0.8459   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.5273   -0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2221    1.9267   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -0.2893   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    0.2874   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.7850   -1.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4316    2.1781   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    0.4517    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4800   -0.8283    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.3769    0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8234    1.3213    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.2372    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    1.5803   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212    2.5186   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.6095    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    0.7943   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -0.8208   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -0.2809    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744    0.8589   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2725   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -1.3971   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.2585   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023   -2.0149   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.1896   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    0.0521    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.4035   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.8397    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -3.4387    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.4518    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.9235    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.8038    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.4450    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.5967    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.2517    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.2782    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.2353   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.7214   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -1.7242   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.3674   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    1.3943   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.8490   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.5154   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.2567   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.0192   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.7020   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.2350   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -1.3468   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636   -0.4910   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.1469   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.3449   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982    2.3654   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    1.2427    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -1.2154    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -0.5807    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -1.6235   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.6583    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.0841    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.3630    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.2329    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.9515    2.9268 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  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 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  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 15 53  1  0
 15 54  1  0
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 16 56  1  0
 18 57  1  0
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 18 59  1  0
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 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
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 26 71  1  0
 26 72  1  0
 27 73  1  1
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
M  END

6452640
  Mrv1652301231920092D          

 29 32  0  0  1  0            999 V2000
    2.0919   -2.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -0.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.9136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3220    0.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3617   -1.3318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8269    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.6446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5783    0.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5969   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8149   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6419    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    3.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
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  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  6  0  0  0
 16 22  1  0  0  0  0
 16 24  1  6  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062394

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1

> <INCHI_KEY>
SCEZIHJVTBQOLS-YIJYGBTNSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.691

> <EXACT_MASS>
400.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.52366068389644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.434204032333334

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607071678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005686684793

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.82149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062394
     RDKit          3D
4α-methyl-cholesta-8-enol
 77 80  0  0  0  0  0  0  0  0999 V2000
    5.8260    1.5829   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.3984   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -0.0326   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -0.6865   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.4218   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.6611   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6342    0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6666   -2.3741    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.0683    1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958    0.0020    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.4946    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.2592    1.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6425    0.3189    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.0113   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -0.8576   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.4488   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -0.4813    0.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8476    0.8459   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.5273   -0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2221    1.9267   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -0.2893   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    0.2874   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.7850   -1.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4316    2.1781   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    0.4517    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4800   -0.8283    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    0.3769    0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8234    1.3213    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.2372    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    1.5803   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3212    2.5186   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    1.6095    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    0.7943   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -0.8208   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -0.2809    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744    0.8589   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2725   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -1.3971   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.2585   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023   -2.0149   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661   -0.1896   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    0.0521    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.4035   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.8397    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -3.4387    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.4518    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.9235    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.8038    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.4450    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.5967    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.2517    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.2782    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.2353   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.7214   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -1.7242   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.3674   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    1.3943   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.8490   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.5154   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.2567   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.0192   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.7020   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.2350   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -1.3468   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636   -0.4910   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.1469   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.3449   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982    2.3654   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    1.2427    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -1.2154    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -0.5807    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -1.6235   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.6583    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.0841    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.3630    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.2329    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.9515    2.9268 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  6
 14 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
 29 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 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  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  6
 24 68  1  0
 25 69  1  1
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  1
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
M  END

HEADER    PROTEIN                                 23-JAN-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6452640                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-19         0                                  
HETATM    1  O   UNK     0       3.905  -4.866   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.211  -0.165   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.211  -1.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.668   0.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.142  -2.486   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.877  -2.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.543  -1.705   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.129  -4.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.877   0.605   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.668  -2.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.567  -0.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.543  -0.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.902  -4.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.519  -4.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.689  -4.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.146   1.768   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.714  -1.617   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.211   1.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.242  -4.101   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.254  -2.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.154  -0.946   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.653   2.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.695  -6.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.118   2.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.132   3.549   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.639   3.867   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.117   5.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.624   5.648   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.088   6.477   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2    3    4    9   18                                             
CONECT    3    2    6   10                                                  
CONECT    4    2   11   16                                                  
CONECT    5    7    8   17   21                                             
CONECT    6    3    7   13                                                  
CONECT    7    5    6   12                                                  
CONECT    8    5   14   15                                                  
CONECT    9    2   12                                                       
CONECT   10    3   11                                                       
CONECT   11    4   10                                                       
CONECT   12    7    9                                                       
CONECT   13    6   14                                                       
CONECT   14    8   13                                                       
CONECT   15    8   19   23                                                  
CONECT   16    4   22   24                                                  
CONECT   17    5   20                                                       
CONECT   18    2                                                            
CONECT   19    1   15   20                                                  
CONECT   20   17   19                                                       
CONECT   21    5                                                            
CONECT   22   16   25                                                       
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0062394
HETATM    1  C1  UNL     1       5.826   1.583  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.556   0.398  -1.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.547  -0.033  -0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.707  -0.686  -2.005  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.788  -1.422  -1.138  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.697  -0.661  -0.439  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.841  -1.634   0.349  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.667  -2.374   1.386  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.676  -1.068   1.011  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.896   0.002   2.027  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.476   0.495   2.287  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.381  -0.259   1.363  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.642   0.319   0.935  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.092  -0.011  -0.268  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.394  -0.858  -1.243  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.106  -1.449  -0.726  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.589  -0.481   0.184  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.848   0.846  -0.417  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.422   0.527  -0.659  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.222   1.927  -1.136  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.034  -0.289  -1.772  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.342   0.287  -2.177  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.198   0.785  -1.069  1.00  0.00           C  
HETATM   24  O1  UNL     1      -6.432   2.178  -1.160  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.754   0.452   0.300  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.480  -0.828   0.739  1.00  0.00           C  
HETATM   27  C26 UNL     1      -4.299   0.377   0.541  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.823   1.321   1.612  1.00  0.00           C  
HETATM   29  C28 UNL     1      -2.350   1.237   1.863  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.796   1.580  -1.349  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.321   2.519  -1.346  1.00  0.00           H  
HETATM   32  H3  UNL     1       5.866   1.609   0.175  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.228   0.794  -2.336  1.00  0.00           H  
HETATM   34  H5  UNL     1       8.227  -0.821  -0.786  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.037  -0.281   0.524  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.174   0.859  -0.224  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.076  -0.272  -2.868  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.394  -1.397  -2.584  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.340  -2.258  -1.776  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.402  -2.015  -0.409  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.066  -0.190  -1.209  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.177   0.052   0.268  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.499  -2.403  -0.374  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.614  -1.840   1.612  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.863  -3.439   1.086  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.129  -2.452   2.360  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.191  -1.923   1.583  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.575   0.804   1.715  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.280  -0.445   2.976  1.00  0.00           H  
HETATM   50  H21 UNL     1       0.408   1.597   2.211  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.170   0.252   3.338  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.569  -1.278   1.765  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.146  -0.235  -2.130  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.048  -1.721  -1.524  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.586  -1.724  -1.527  1.00  0.00           H  
HETATM   56  H27 UNL     1      -0.317  -2.367  -0.136  1.00  0.00           H  
HETATM   57  H28 UNL     1       1.712   1.394  -0.029  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.933   0.849  -1.521  1.00  0.00           H  
HETATM   59  H30 UNL     1      -0.040   1.515  -0.216  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.142   2.257  -1.096  1.00  0.00           H  
HETATM   61  H32 UNL     1      -3.478   2.019  -2.232  1.00  0.00           H  
HETATM   62  H33 UNL     1      -3.790   2.702  -0.629  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.316  -0.235  -2.634  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.172  -1.347  -1.512  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.864  -0.491  -2.809  1.00  0.00           H  
HETATM   66  H37 UNL     1      -5.197   1.147  -2.896  1.00  0.00           H  
HETATM   67  H38 UNL     1      -7.228   0.345  -1.226  1.00  0.00           H  
HETATM   68  H39 UNL     1      -7.098   2.365  -0.436  1.00  0.00           H  
HETATM   69  H40 UNL     1      -6.169   1.243   0.993  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.053  -1.215   1.687  1.00  0.00           H  
HETATM   71  H42 UNL     1      -7.556  -0.581   0.817  1.00  0.00           H  
HETATM   72  H43 UNL     1      -6.378  -1.623  -0.016  1.00  0.00           H  
HETATM   73  H44 UNL     1      -4.082  -0.658   0.948  1.00  0.00           H  
HETATM   74  H45 UNL     1      -4.427   1.084   2.532  1.00  0.00           H  
HETATM   75  H46 UNL     1      -4.094   2.363   1.351  1.00  0.00           H  
HETATM   76  H47 UNL     1      -1.835   2.233   1.762  1.00  0.00           H  
HETATM   77  H48 UNL     1      -2.211   0.952   2.927  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   17   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   17   52
CONECT   13   14   14   29
CONECT   14   15   19
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18
CONECT   18   57   58   59
CONECT   19   20   21   27
CONECT   20   60   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   27   69
CONECT   26   70   71   72
CONECT   27   28   73
CONECT   28   29   74   75
CONECT   29   76   77
END

HMDB0062394
     RDKit          3D
4α-methyl-cholesta-8-enol
 77 80  0  0  0  0  0  0  0  0999 V2000
    5.8260    1.5829   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.3984   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5470   -0.0326   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -0.6865   -2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.4218   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.6611   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.6342    0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6666   -2.3741    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.0683    1.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8958    0.0020    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    0.4946    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.2592    1.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6425    0.3189    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3940   -0.8576   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8476    0.8459   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.5273   -0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2221    1.9267   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -0.2893   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    0.2874   -2.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1982    0.7850   -1.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4316    2.1781   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7540    0.4517    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4800   -0.8283    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1744    0.8589   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.2725   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1772    0.0521    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.4035   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -1.8397    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -3.4387    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -2.4518    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.9235    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.8038    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -0.4450    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.5967    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.2517    3.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -1.2782    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457   -0.2353   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   -1.7214   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -1.7242   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.3674   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    1.3943   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    0.8490   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.5154   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.2567   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    2.0192   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    2.7020   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.2350   -2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -1.3468   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8636   -0.4910   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1975    1.1469   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    0.3449   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0982    2.3654   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    1.2427    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -1.2154    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5560   -0.5807    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776   -1.6235   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -0.6583    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    1.0841    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.3630    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    2.2329    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109    0.9515    2.9268 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
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  7  9  1  0
  9 10  1  0
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 14 19  1  0
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 28 29  1  0
 17  9  1  0
 27 19  1  0
 17 12  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
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  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
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 28 75  1  0
 29 76  1  0
 29 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4alpha-Methylcholesta-8-en-3beta-ol	ChEBI
Methost-8-enol	ChEBI
4a-Methylcholesta-8-en-3b-ol	Generator
4Α-methylcholesta-8-en-3β-ol	Generator
4a-Methyl-5a-cholest-8-en-3b-ol	Generator
4Α-methyl-5α-cholest-8-en-3β-ol	Generator

Chemical Formula

C₂₈H₄₈O

Average Molecular Weight

400.691

Monoisotopic Molecular Weight

400.370516166

IUPAC Name

(2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

5241-22-5

SMILES

[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3

InChI Identifier

InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1

InChI Key

SCEZIHJVTBQOLS-YIJYGBTNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:87051 )
3beta-sterol (CHEBI:87051 )
Cholesterol and derivatives (LMST01010197 )

Ontology

Ingestion

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	0.00018 g/l	ALOGPS
LogP	6.73	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.73	ALOGPS
logP	7.43	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	124.82 m³·mol⁻¹	ChemAxon
Polarizability	52.52 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
DarkChem	[M+H]+	200.731	31661259
DarkChem	[M-H]-	198.886	31661259
DeepCCS	[M-2H]-	236.328	30932474
DeepCCS	[M+Na]+	210.219	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4??-methyl-cholesta-8-enol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3	2561.2	Standard polar	33892256
4??-methyl-cholesta-8-enol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3	3232.6	Standard non polar	33892256
4??-methyl-cholesta-8-enol	[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3	3172.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4??-methyl-cholesta-8-enol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H]1CC3	3198.7	Semi standard non polar	33892256
4??-methyl-cholesta-8-enol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1CC3	3436.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-methyl-cholesta-8-enol GC-MS (Non-derivatized) - 70eV, Positive	splash10-022l-1019000000-37247b75c21f6279213a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-methyl-cholesta-8-enol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-3004900000-c1b6662a95d7c2c4ff68	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4α-methyl-cholesta-8-enol 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 - 4α-methyl-cholesta-8-enol 10V, Positive-QTOF	splash10-0f89-0019500000-673bedfe30237b3ac134	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 20V, Positive-QTOF	splash10-0lz9-4039100000-0a3fc71cb9712d5d2117	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 40V, Positive-QTOF	splash10-0bvi-4239000000-bf9445bec8bb5a874026	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 10V, Negative-QTOF	splash10-0002-0009000000-262b69e7e0c3c62469f1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 20V, Negative-QTOF	splash10-0002-0009000000-eb3205c8210be8128516	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 40V, Negative-QTOF	splash10-0159-1009000000-4049aee3c49e577d39d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 10V, Positive-QTOF	splash10-0ue9-0019500000-7d14f9c2023bee1e23ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 20V, Positive-QTOF	splash10-00l2-5029000000-5d9545ec3436b6fc0fa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 40V, Positive-QTOF	splash10-0a4i-9840000000-94c81b5edac9ceca284c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 10V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 20V, Negative-QTOF	splash10-0002-0009000000-e5e9af9914ac05de1a5c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4α-methyl-cholesta-8-enol 40V, Negative-QTOF	splash10-0002-0009000000-426e14e9232278b22f93	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

6452640

PDB ID

Not Available

ChEBI ID

87051

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 ]
Dietschy JM, Turley SD: Thematic review series: brain Lipids. Cholesterol metabolism in the central nervous system during early development and in the mature animal. J Lipid Res. 2004 Aug;45(8):1375-97. [PubMed:15254070 ]
O'Byrne SM, Blaner WS: Retinol and retinyl esters: biochemistry and physiology. J Lipid Res. 2013 Jul;54(7):1731-43. doi: 10.1194/jlr.R037648. Epub 2013 Apr 26. [PubMed:23625372 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Showing metabocard for 4α-methyl-cholesta-8-enol (HMDB0062394)

MOL for HMDB0062394 (4α-methyl-cholesta-8-enol)

3D MOL for HMDB0062394 (4α-methyl-cholesta-8-enol)

3D SDF for HMDB0062394 (4α-methyl-cholesta-8-enol)

3D-SDF for HMDB0062394 (4α-methyl-cholesta-8-enol)

PDB for HMDB0062394 (4α-methyl-cholesta-8-enol)

3D PDB for HMDB0062394 (4α-methyl-cholesta-8-enol)

SMILES for HMDB0062394 (4α-methyl-cholesta-8-enol)

INCHI for HMDB0062394 (4α-methyl-cholesta-8-enol)

Structure for HMDB0062394 (4α-methyl-cholesta-8-enol)

3D Structure for HMDB0062394 (4α-methyl-cholesta-8-enol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra