Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:13:47 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033495

Secondary Accession Numbers

HMDB33495

Metabolite Identification

Common Name

(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol

Description

(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol, also known as alpha1-sitosterol or (Z)-24-ethylidenelophenol, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, (3beta,4beta,5alpha)-4-methylergosta-7,24(28)-dien-3-ol is considered to be a sterol. Based on a literature review a significant number of articles have been published on (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol.

Structure

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


  Mrv1652309272007332D          

 35 38  0  0  0  0            999 V2000
 9997.8391 9999.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9996.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264210000.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5497 9999.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2642 9998.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9997.7413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8398 9998.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8398 9998.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.978710000.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7633 9999.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2482 9999.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310001.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479010001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610001.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310002.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010002.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610002.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010001.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337610001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049710001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310000.4796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.478110000.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17  4  1  6  0  0  0
 16  5  1  1  0  0  0
 19  1  1  1  0  0  0
 18 12  1  0  0  0  0
 18  6  1  6  0  0  0
 10  7  1  6  0  0  0
 10 19  1  0  0  0  0
 13 11  2  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  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 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  6  0  0  0
 34 24  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
 11 21  1  0  0  0  0
 21  3  1  6  0  0  0
  8 20  1  0  0  0  0
 20  2  1  1  0  0  0
M  END

HMDB0033495
     RDKit          3D
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.2800   -0.7192   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.5835   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.1051   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.3670    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.0861    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.5039    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5696    1.9976    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1714    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4998   -1.6751    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.2008    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.0060    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1052   -1.0106    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -2.0953   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -2.0837   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -1.0322    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3010   -1.0888   -0.0081 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8927   -1.5759    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    0.1283   -0.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5530   -0.0182   -1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    1.4273   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.3663    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.2655   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0551    0.4938   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.2832    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9509    1.3733   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    1.3848    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.1018    0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4576   -0.0450   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1687    0.7151   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    0.1893    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244    2.2042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -1.2512   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -1.3169   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222    0.2732   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0741   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722   -0.0846    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    1.4591    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2119    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.1760    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.3696   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.2415    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.2574    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    2.6113   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.0351    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.7855   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -2.1937    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -3.0062    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.6106   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -0.8622    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -2.9974   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.9347   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -3.0580   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -1.3002    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -1.9095   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -2.4744    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.7404    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.7670    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642    0.2204    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -0.9550   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.2096    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    1.8553   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    1.1634    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    2.3499    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.1093   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.0257   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.5667   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.5233    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    2.3457    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    1.4022   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.1658   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.6542    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -1.0189   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.7242   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.1051   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832    0.3769   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939    0.3654    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    0.7121    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -0.8865    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.6122   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0894    2.6003   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445    2.5350    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  6
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 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  1
 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
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv1652309272007332D          

 35 38  0  0  0  0            999 V2000
 9997.8391 9999.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1267 9996.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264210000.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5497 9999.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2642 9998.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9997.7413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8398 9998.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8398 9998.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.978710000.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7633 9999.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2482 9999.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310001.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479010001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610001.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310002.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010002.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610002.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010001.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337610001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049710001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310000.4796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.478110000.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17  4  1  6  0  0  0
 16  5  1  1  0  0  0
 19  1  1  1  0  0  0
 18 12  1  0  0  0  0
 18  6  1  6  0  0  0
 10  7  1  6  0  0  0
 10 19  1  0  0  0  0
 13 11  2  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  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 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 35  1  6  0  0  0
 34 24  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
 11 21  1  0  0  0  0
 21  3  1  6  0  0  0
  8 20  1  0  0  0  0
 20  2  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0033495

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
LPZCCMIISIBREI-JXMPMKKESA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66526384346601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.803870137000004

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.08769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033495
     RDKit          3D
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.2800   -0.7192   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.5835   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.1051   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.3670    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.0861    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.5039    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5696    1.9976    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1714    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4998   -1.6751    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.2008    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.0060    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1052   -1.0106    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -2.0953   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -2.0837   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -1.0322    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3010   -1.0888   -0.0081 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8927   -1.5759    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    0.1283   -0.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5530   -0.0182   -1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    1.4273   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.3663    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.2655   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0551    0.4938   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.2832    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9509    1.3733   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    1.3848    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.1018    0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4576   -0.0450   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1687    0.7151   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    0.1893    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244    2.2042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -1.2512   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -1.3169   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222    0.2732   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0741   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722   -0.0846    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    1.4591    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2119    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.1760    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.3696   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.2415    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.2574    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    2.6113   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.0351    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.7855   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -2.1937    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -3.0062    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.6106   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -0.8622    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -2.9974   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.9347   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -3.0580   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -1.3002    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -1.9095   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -2.4744    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.7404    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.7670    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642    0.2204    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -0.9550   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.2096    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    1.8553   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    1.1634    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    2.3499    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.1093   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.0257   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.5667   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.5233    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    2.3457    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    1.4022   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.1658   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.6542    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -1.0189   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.7242   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.1051   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832    0.3769   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939    0.3654    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    0.7121    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -0.8865    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.6122   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0894    2.6003   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445    2.5350    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  6
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 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  1
 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
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8662.6338666.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.6228668.634   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0    8666.6228664.004   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0    8661.3038660.897   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8658.6368662.445   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8662.6338661.673   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8663.9638664.004   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0    8665.2938667.856   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.9598667.086   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.9598665.546   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.2938664.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.9638662.451   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8665.2978663.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8661.3018665.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8659.9678664.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8659.9678663.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8661.3018662.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6348663.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.6348664.760   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.6278667.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6278665.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.0918665.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8668.9978666.316   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8668.0918669.102   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8669.4278669.872   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.7608669.102   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.0958669.872   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8672.0958671.412   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8673.4318672.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8670.7608672.182   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8673.4318669.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8674.7648669.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8666.7598669.872   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8668.0918667.562   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0    8669.4268668.331   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   17                                                            
CONECT    5   16                                                            
CONECT    6   18                                                            
CONECT    7   10                                                            
CONECT    8    9   20                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11    7   19                                             
CONECT   11   10   13   21                                                  
CONECT   12   13   18                                                       
CONECT   13   12   11                                                       
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    5                                                  
CONECT   17   16   18    4                                                  
CONECT   18   17   19   12    6                                             
CONECT   19   14   18    1   10                                             
CONECT   20   21   34    8    2                                             
CONECT   21   20   22   11    3                                             
CONECT   22   21   23                                                       
CONECT   23   22   34                                                       
CONECT   24   25   33   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31                                                            
CONECT   33   24                                                            
CONECT   34   35   24   20   23                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0033495
HETATM    1  C1  UNL     1      -6.280  -0.719  -2.249  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.358  -0.584  -1.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.778   0.105  -0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.067   0.367   1.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.693  -0.086   1.395  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.609   0.504   0.539  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.570   1.998   0.807  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.329  -0.171   0.948  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.500  -1.675   0.714  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.105  -2.201   0.338  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.732  -1.006   0.596  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.105  -1.011   0.143  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.713  -2.095  -0.356  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.119  -2.084  -0.810  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.832  -1.032   0.050  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.301  -1.089  -0.008  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.893  -1.576   1.319  1.00  0.00           C  
HETATM   18  C18 UNL     1       7.024   0.128  -0.431  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.553  -0.018  -1.739  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.307   1.427  -0.274  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.975   1.366   0.380  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.177   0.265  -0.285  1.00  0.00           C  
HETATM   23  C22 UNL     1       4.055   0.494  -1.778  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.804   0.283   0.275  1.00  0.00           C  
HETATM   25  C24 UNL     1       1.951   1.373  -0.304  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.582   1.385   0.327  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.155   0.102   0.079  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.458  -0.045  -1.386  1.00  0.00           C  
HETATM   29  C28 UNL     1      -7.169   0.715  -0.122  1.00  0.00           C  
HETATM   30  C29 UNL     1      -7.889   0.189   1.125  1.00  0.00           C  
HETATM   31  C30 UNL     1      -7.124   2.204  -0.000  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.702  -1.251  -3.030  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.165  -1.317  -2.021  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.522   0.273  -2.682  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.401  -1.074  -1.071  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.672  -0.085   2.067  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.167   1.459   1.407  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.610  -1.212   1.416  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.414   0.176   2.468  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.834   0.370  -0.511  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.629   2.241   1.391  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.373   2.257   1.517  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.695   2.611  -0.083  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.086  -0.035   1.997  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.153  -1.785  -0.169  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.867  -2.194   1.625  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.160  -3.006   1.052  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.072  -2.611  -0.667  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.752  -0.862   1.718  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.141  -2.997  -0.420  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.267  -1.935  -1.877  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.571  -3.058  -0.534  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.516  -1.300   1.103  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.569  -1.909  -0.741  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.498  -2.474   1.223  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.474  -0.740   1.803  1.00  0.00           H  
HETATM   57  H26 UNL     1       6.045  -1.767   2.011  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.964   0.220   0.191  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.850  -0.955  -1.788  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.911   2.210   0.265  1.00  0.00           H  
HETATM   61  H30 UNL     1       6.175   1.855  -1.306  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.004   1.163   1.453  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.481   2.350   0.246  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.886   0.109  -2.363  1.00  0.00           H  
HETATM   65  H34 UNL     1       3.135  -0.026  -2.173  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.922   1.567  -2.022  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.899   0.523   1.364  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.436   2.346   0.007  1.00  0.00           H  
HETATM   69  H38 UNL     1       1.912   1.402  -1.394  1.00  0.00           H  
HETATM   70  H39 UNL     1       0.032   2.166  -0.286  1.00  0.00           H  
HETATM   71  H40 UNL     1       0.694   1.654   1.375  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.880  -1.019  -1.653  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.198   0.724  -1.676  1.00  0.00           H  
HETATM   74  H43 UNL     1       0.452   0.105  -1.979  1.00  0.00           H  
HETATM   75  H44 UNL     1      -7.683   0.377  -1.014  1.00  0.00           H  
HETATM   76  H45 UNL     1      -8.994   0.365   1.028  1.00  0.00           H  
HETATM   77  H46 UNL     1      -7.563   0.712   2.030  1.00  0.00           H  
HETATM   78  H47 UNL     1      -7.670  -0.886   1.253  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.303   2.612  -0.628  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.089   2.600  -0.379  1.00  0.00           H  
HETATM   81  H50 UNL     1      -7.045   2.535   1.059  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   35
CONECT    3    4   29
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7    8   40
CONECT    7   41   42   43
CONECT    8    9   27   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   27   49
CONECT   12   13   13   24
CONECT   13   14   50
CONECT   14   15   51   52
CONECT   15   16   22   53
CONECT   16   17   18   54
CONECT   17   55   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
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0033495
     RDKit          3D
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -6.2800   -0.7192   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.5835   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.1051   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    0.3670    1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.0861    1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.5039    0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5696    1.9976    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1714    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4998   -1.6751    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.2008    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.0060    0.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1052   -1.0106    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -2.0953   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -2.0837   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318   -1.0322    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3010   -1.0888   -0.0081 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8927   -1.5759    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    0.1283   -0.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5530   -0.0182   -1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    1.4273   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    1.3663    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.2655   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0551    0.4938   -1.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.2832    0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9509    1.3733   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    1.3848    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.1018    0.0791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4576   -0.0450   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1687    0.7151   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887    0.1893    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1244    2.2042   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -1.2512   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1649   -1.3169   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5222    0.2732   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.0741   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6722   -0.0846    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    1.4591    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.2119    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143    0.1760    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.3696   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.2415    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.2574    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952    2.6113   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.0351    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.7855   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667   -2.1937    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -3.0062    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -2.6106   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524   -0.8622    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -2.9974   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.9347   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -3.0580   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -1.3002    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5692   -1.9095   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -2.4744    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -0.7404    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.7670    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642    0.2204    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -0.9550   -1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.2096    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    1.8553   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    1.1634    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    2.3499    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.1093   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.0257   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.5667   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    0.5233    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    2.3457    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    1.4022   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.1658   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    1.6542    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803   -1.0189   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977    0.7242   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.1051   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832    0.3769   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939    0.3654    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5626    0.7121    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6703   -0.8865    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    2.6122   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0894    2.6003   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0445    2.5350    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  8  1  0
 27 11  1  0
 24 12  1  0
 22 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  1
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  1
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  1
 16 54  1  6
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  1
 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  1
 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
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta,5alpha)-4-Methylstigmasta-7,24(28)-dien-3-ol	ChEBI
alpha1-Sitosterol	ChEBI
4-alpha-Methyl-5-alpha-stigmasta-7,Z-24-dien-3-beta-ol	Kegg
(Z)-24-Ethylidenelophenol	Kegg
(3b,5a)-4-Methylstigmasta-7,24(28)-dien-3-ol	Generator
(3Β,5α)-4-methylstigmasta-7,24(28)-dien-3-ol	Generator
a1-Sitosterol	Generator
Α1-sitosterol	Generator
4-a-Methyl-5-a-stigmasta-7,Z-24-dien-3-b-ol	Generator
4-Α-methyl-5-α-stigmasta-7,Z-24-dien-3-β-ol	Generator
(3b,4b,5a)-4-Methylergosta-7,24(28)-dien-3-ol	Generator
(3Β,4β,5α)-4-methylergosta-7,24(28)-dien-3-ol	Generator
Citrostadienol	HMDB
(3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-7,24(28)-dien-3-ol	HMDB
(3Β,4α,5α,24Z)-4-methylstigmasta-7,24(28)-dien-3-ol	HMDB
24-Ethylidenelophenol	HMDB
5alpha-Sitosterol	HMDB
5Α-sitosterol	HMDB
Citrastadienol	HMDB

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.729

Monoisotopic Molecular Weight

426.38616623

IUPAC Name

(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,6S,7S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

474-40-8

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C

InChI Identifier

InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1

InChI Key

LPZCCMIISIBREI-JXMPMKKESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
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

3beta-hydroxy steroid (CHEBI:33203 )
Stigmasterols and C24-ethyl derivatives (C11523 )
Stigmasterols and C24-ethyl derivatives (LMST01040144 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033495)
Membrane (HMDB: HMDB0033495)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 °C	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
Water Solubility	0.00019 g/L	ALOGPS
logP	7.85	ALOGPS
logP	7.8	ChemAxon
logS	-6.8	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	135.09 m³·mol⁻¹	ChemAxon
Polarizability	55.67 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
DeepCCS	[M-2H]-	250.913	30932474
DeepCCS	[M+Na]+	224.725	30932474
AllCCS	[M+H]+	212.6	32859911
AllCCS	[M+H-H2O]+	210.6	32859911
AllCCS	[M+NH4]+	214.3	32859911
AllCCS	[M+Na]+	214.8	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	211.9	32859911
AllCCS	[M+HCOO]-	214.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	2868.4	Standard polar	33892256
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3445.2	Standard non polar	33892256
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol	[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C	3433.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol,1TMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3501.3	Semi standard non polar	33892256
(3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol,1TBDMS,isomer #1	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	3715.6	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 - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 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 - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 10V, Positive-QTOF	splash10-0a6r-0012900000-cde59be93f1463ff00e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 20V, Positive-QTOF	splash10-06tb-5239300000-95113b4ddb77ad408faf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 40V, Positive-QTOF	splash10-01pk-8079100000-346450ad4e87290a27ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-2059eb8c355176c1ed29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 20V, Negative-QTOF	splash10-004i-0001900000-9787c3c5e6e68ec281e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 40V, Negative-QTOF	splash10-0a4i-4009600000-8a3e35d1a4792d51fe3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 10V, Positive-QTOF	splash10-001j-0009000000-934040c4df2448e7afa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 20V, Positive-QTOF	splash10-0gdm-3129100000-84658a4c9056d3c8013a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 40V, Positive-QTOF	splash10-0a59-9651000000-2cf44956f81243ef32f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 20V, Negative-QTOF	splash10-004i-0000900000-43e99e872292ca648e72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol 40V, Negative-QTOF	splash10-00di-1001900000-5af749287f216278536a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

C00007321

Chemspider ID

7827519

KEGG Compound ID

C11523

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548595

PDB ID

Not Available

ChEBI ID

33203

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol (HMDB0033495)

MOL for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

3D MOL for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

3D SDF for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

3D-SDF for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

PDB for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

3D PDB for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

SMILES for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

INCHI for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

Structure for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

3D Structure for HMDB0033495 ((3beta,4beta,5alpha)-4-Methylergosta-7,24(28)-dien-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra