MiMeDB: Showing metabocard for Fecosterol (MMDBc0015000)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:53:49 UTC

Update Date

2022-08-31 06:38:35 UTC

Metabolite ID

MMDBc0015000

Metabolite Identification

Common Name

Fecosterol

Description

fecosterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on fecosterol.

Structure

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


  Mrv1652306201918552D          

 33 36  0  0  1  0            999 V2000
    1.0484   -4.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3114   -3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9412   -4.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -4.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5211   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6592   -3.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
M  END

HMDB0304351
     RDKit          3D
fecosterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    4.5212   -2.5543    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.4798   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0955   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.1213    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.2890    0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8992    2.0271   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.4135    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9686    2.8798    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.9321    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    1.5639    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1587    1.1009    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.2112    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.1798    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.6589    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.6805    0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1010    0.5424   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.7779   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5700   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.6964    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -1.9065    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006   -0.8805    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8096   -1.4740    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -0.2201   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    0.3427   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0994    1.3423   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    2.0497   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182   -1.6093   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861   -0.8807   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -0.9407    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -2.5110    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2130    0.4807    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.7135   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7181    2.7793   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.2798   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4498    1.0849    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    3.5400    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    3.2686    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    3.7341    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9320    1.4713    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.0536    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6797   -1.4281    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -0.4983    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.4341   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3773   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0222   -2.6754   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4511   -1.5586    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
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 29 75  1  0
M  END


  Mrv1652306201918552D          

 33 36  0  0  1  0            999 V2000
    1.0484   -4.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3114   -3.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0452   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  2  1  6  0  0  0
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 30 31  1  1  0  0  0
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 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015000

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1

> <INCHI_KEY>
SLQKYSPHBZMASJ-QKPORZECSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.270616672873416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.008604491333335

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138574683793

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285298743330891

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.67599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304351
     RDKit          3D
fecosterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    4.5212   -2.5543    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.4798   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0955   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.1213    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.2890    0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8992    2.0271   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.4135    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9686    2.8798    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.9321    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    1.5639    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1587    1.1009    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.2112    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.1798    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.6589    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.6805    0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1010    0.5424   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.7779   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5700   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.6964    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -1.9065    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006   -0.8805    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8096   -1.4740    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -0.2201   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    0.3427   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0994    1.3423   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    2.0497   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182   -1.6093   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861   -0.8807   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -0.9407    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -2.5110    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -3.5372   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    0.4148   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.4807    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.7135   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -0.6878    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    1.7938    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    2.7793   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.2798   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    2.5766   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    1.0849    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    3.5400    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    3.2686    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    3.7341    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    3.1394   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    1.4713    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.0536    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -1.6087    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.4281    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -0.4983    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.4341   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3773   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.3665   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -1.0985   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -1.7348   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.5969   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.3285    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.6878    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -2.0057    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -2.8987    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986   -0.0806    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5604   -1.2524    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    0.6448   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -0.9496   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    0.8842    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.9148   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    2.0975   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    2.6841   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    2.7546    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -2.6754   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.7210   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966   -1.5588   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.1117   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    0.0473    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -0.8470    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -1.5586    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 15  7  1  0
 24 17  1  0
 15 10  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 20-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-19         0                                  
HETATM    1  H   UNK     0       1.957  -8.811   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.624  -5.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       0.581  -6.432   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.623  -8.217   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -8.697  -6.569   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   33                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   11   15   22                                             
CONECT   22   21                                                            
CONECT   23   18   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   23   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   17                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0304351
HETATM    1  C1  UNL     1       4.521  -2.554   0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.260  -1.480  -0.132  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.724  -0.096  -0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.224  -0.121   0.260  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.686   1.289   0.354  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.899   2.027  -0.941  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.354   1.414   0.960  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.969   2.880   0.988  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.487   2.932   0.501  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.947   1.564   0.913  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.159   1.101   0.234  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.416  -0.211   0.350  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.422  -1.180   0.861  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.053  -0.659   1.054  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.208   0.681   0.389  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.101   0.542  -1.072  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.753  -0.778  -0.037  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.536  -1.570  -1.309  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.280  -1.696   1.022  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.724  -1.906   1.073  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.601  -0.881   0.434  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.810  -1.474   0.006  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.997  -0.220  -0.768  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.684   0.343  -0.321  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.099   1.342  -1.275  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.999   2.050  -0.510  1.00  0.00           C  
HETATM   27  C26 UNL     1       6.718  -1.609  -0.421  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.986  -0.881  -1.719  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.549  -0.941   0.657  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.462  -2.511   0.235  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.968  -3.537  -0.055  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.940   0.415  -0.998  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.213   0.481   0.768  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.789  -0.713  -0.570  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.108  -0.688   1.186  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.390   1.794   1.093  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.718   2.779  -0.899  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.249   1.280  -1.713  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.007   2.577  -1.304  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.450   1.085   2.038  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.627   3.540   0.430  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.922   3.269   2.032  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.038   3.734   1.031  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.557   3.139  -0.564  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.932   1.471   1.996  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.428  -2.054   0.167  1.00  0.00           H  
HETATM   47  H18 UNL     1      -1.768  -1.609   1.847  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.680  -1.428   0.724  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.177  -0.498   2.148  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.007   0.434  -1.657  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.518  -0.377  -1.301  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.488   1.366  -1.566  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.004  -1.099  -2.194  1.00  0.00           H  
HETATM   54  H25 UNL     1      -2.481  -1.735  -1.550  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.990  -2.597  -1.205  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.883  -1.329   2.001  1.00  0.00           H  
HETATM   57  H28 UNL     1      -3.758  -2.688   0.871  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.063  -2.006   2.135  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.997  -2.899   0.606  1.00  0.00           H  
HETATM   60  H31 UNL     1      -6.899  -0.081   1.144  1.00  0.00           H  
HETATM   61  H32 UNL     1      -8.560  -1.252   0.591  1.00  0.00           H  
HETATM   62  H33 UNL     1      -6.656   0.645  -1.030  1.00  0.00           H  
HETATM   63  H34 UNL     1      -5.941  -0.950  -1.574  1.00  0.00           H  
HETATM   64  H35 UNL     1      -4.871   0.884   0.643  1.00  0.00           H  
HETATM   65  H36 UNL     1      -3.677   0.915  -2.186  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.885   2.097  -1.510  1.00  0.00           H  
HETATM   67  H38 UNL     1      -2.465   2.684  -1.223  1.00  0.00           H  
HETATM   68  H39 UNL     1      -3.519   2.755   0.201  1.00  0.00           H  
HETATM   69  H40 UNL     1       7.022  -2.675  -0.473  1.00  0.00           H  
HETATM   70  H41 UNL     1       6.035  -0.721  -2.298  1.00  0.00           H  
HETATM   71  H42 UNL     1       7.597  -1.559  -2.349  1.00  0.00           H  
HETATM   72  H43 UNL     1       7.427   0.112  -1.575  1.00  0.00           H  
HETATM   73  H44 UNL     1       7.935   0.047   0.327  1.00  0.00           H  
HETATM   74  H45 UNL     1       6.976  -0.847   1.611  1.00  0.00           H  
HETATM   75  H46 UNL     1       8.451  -1.559   0.874  1.00  0.00           H  
CONECT    1    2    2   30   31
CONECT    2    3   27
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    7   36
CONECT    6   37   38   39
CONECT    7    8   15   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   15   45
CONECT   11   12   12   26
CONECT   12   13   17
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16
CONECT   16   50   51   52
CONECT   17   18   19   24
CONECT   18   53   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24   62   63
CONECT   24   25   64
CONECT   25   26   65   66
CONECT   26   67   68
CONECT   27   28   29   69
CONECT   28   70   71   72
CONECT   29   73   74   75
END

HMDB0304351
     RDKit          3D
fecosterol
 75 78  0  0  0  0  0  0  0  0999 V2000
    4.5212   -2.5543    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -1.4798   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.0955   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.1213    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.2890    0.3544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8992    2.0271   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.4135    0.9597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9686    2.8798    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    2.9321    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    1.5639    0.9129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1587    1.1009    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.2112    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -1.1798    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529   -0.6589    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.6805    0.3892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1010    0.5424   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -0.7779   -0.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5356   -1.5700   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.6964    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -1.9065    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006   -0.8805    0.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8096   -1.4740    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9974   -0.2201   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    0.3427   -0.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0994    1.3423   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    2.0497   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182   -1.6093   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9861   -0.8807   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -0.9407    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -2.5110    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -3.5372   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    0.4148   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.4807    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -0.7135   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -0.6878    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    1.7938    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    2.7793   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    1.2798   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073    2.5766   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    1.0849    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    3.5400    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    3.2686    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    3.7341    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569    3.1394   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    1.4713    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.0536    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -1.6087    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -1.4281    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772   -0.4983    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068    0.4341   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.3773   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.3665   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -1.0985   -2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815   -1.7348   -1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.5969   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830   -1.3285    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -2.6878    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -2.0057    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -2.8987    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986   -0.0806    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5604   -1.2524    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559    0.6448   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -0.9496   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    0.8842    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.9148   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    2.0975   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    2.6841   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193    2.7546    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -2.6754   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.7210   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966   -1.5588   -2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    0.1117   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9346    0.0473    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -0.8470    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4511   -1.5586    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 12 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  1  0
 27 29  1  0
 15  7  1  0
 24 17  1  0
 15 10  1  0
 26 11  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  1
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  1
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

Synonyms

Value	Source
24-Methylene-5alpha-cholest-8-en-3beta-ol	ChEBI
24-Methylene-cholest-8-en-3beta-ol	ChEBI
delta-8(24),28-Ergostadienol	ChEBI
24-Methylene-5a-cholest-8-en-3b-ol	Generator
24-Methylene-5α-cholest-8-en-3β-ol	Generator
24-Methylene-cholest-8-en-3b-ol	Generator
24-Methylene-cholest-8-en-3β-ol	Generator
Δ-8(24),28-ergostadienol	Generator
(3beta)-Isomer OF fecosterol	MeSH

Molecular Formula

C₂₈H₄₆O

Average Mass

398.6642

Monoisotopic Mass

398.354866094

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1

InChI Key

SLQKYSPHBZMASJ-QKPORZECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-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

3beta-sterol (CHEBI:17038 )
Cholesterol and derivatives (C04525 )
Ergosterols and C24-methyl derivatives (C04525 )
Ergosterols and C24-methyl derivatives (LMST01030095 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00083 g/L	ALOGPS
logP	6.65	ALOGPS
logP	7.01	ChemAxon
logS	-5.7	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	124.68 m³·mol⁻¹	ChemAxon
Polarizability	51.27 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

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	22	Human feces	Metabolic reconstruction; Unknown
Eukaryota/Fungi	nah	2		Metabolic reconstruction

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304351

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17038

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fecosterol (MMDBc0015000)

MOL for #<Metabolite:0x00007f12409edca8>

3D MOL for #<Metabolite:0x00007f12409edca8>

3D SDF for #<Metabolite:0x00007f12409edca8>

3D-SDF for #<Metabolite:0x00007f12409edca8>

PDB for #<Metabolite:0x00007f12409edca8>

3D PDB for #<Metabolite:0x00007f12409edca8>

SMILES for #<Metabolite:0x00007f12409edca8>

INCHI for #<Metabolite:0x00007f12409edca8>

Structure for #<Metabolite:0x00007f12409edca8>

3D Structure for #<Metabolite:0x00007f12409edca8>