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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:49:25 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036659

Secondary Accession Numbers

HMDB36659

Metabolite Identification

Common Name

alpha-Amyrone

Description

alpha-Amyrone, also known as a-amyrone, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on alpha-Amyrone.

Structure

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


  Mrv0541 02241216072D          

 31 35  0  0  0  0            999 V2000
   -1.0711   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0036659
     RDKit          3D
alpha-Amyrone
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.5046    1.1427   -3.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    1.2415   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.5219   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    0.4148    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.6569    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -1.9754    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.6139    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.4158    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -1.1081    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.6135    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.9294   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -1.1382   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.5454   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.5772   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -0.2901   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.0138   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.3481    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -0.9133   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.4207    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.6978    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4906    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    2.6291   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    2.0698    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.0433    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    0.9680    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    0.6033    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.7446    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.7863    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.5153   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.7940   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.9084   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.0841   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.1100   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.3056   -3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    2.3311   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -0.4560   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.1885   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.3879    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.1028    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -1.8410    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -2.6121   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.5648    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -1.5352    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    0.2061    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.8770    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.6536    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -3.0407    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.7701    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -3.2097    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.0040   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -2.5917   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.3133   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.4241   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3472   -0.9989   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -2.3010   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.4344    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -1.6656    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.0123   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    2.4033   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    2.8364   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    3.5857   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    2.9845    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.4692    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.3405    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.7802   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    1.9845    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.3427    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    1.4127    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.5255    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.3487    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.6106    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.2135    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.2540   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.5989   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8549   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.8690   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.0291    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
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 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
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 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
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 22 61  1  0
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 24 67  1  0
 25 68  1  0
 25 69  1  0
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 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv0541 02241216072D          

 31 35  0  0  0  0            999 V2000
   -1.0711   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0711   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5011   -1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0711    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2553   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2148    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -1.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036659

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3

> <INCHI_KEY>
DIFWJJFSELKWGA-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.255960743281584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
7.953640516333333

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.958292729750507

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4708850131330315

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
131.15849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036659
     RDKit          3D
alpha-Amyrone
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.5046    1.1427   -3.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    1.2415   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.5219   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    0.4148    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.6569    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -1.9754    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.6139    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.4158    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -1.1081    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.6135    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.9294   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -1.1382   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.5454   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.5772   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -0.2901   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.0138   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.3481    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -0.9133   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.4207    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.6978    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4906    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    2.6291   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    2.0698    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.0433    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    0.9680    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    0.6033    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.7446    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.7863    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.5153   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.7940   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.9084   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.0841   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.1100   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.3056   -3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    2.3311   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -0.4560   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.1885   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.3879    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.1028    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -1.8410    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -2.6121   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.5648    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -1.5352    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    0.2061    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.8770    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.6536    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -3.0407    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.7701    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -3.2097    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.0040   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -2.5917   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.3133   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.4241   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.4934   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    0.5894   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -0.9989   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -2.3010   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.4344    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -1.6656    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.0123   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    2.4033   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    2.8364   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    3.5857   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    2.9845    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.4692    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.3405    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.7802   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    1.9845    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.3427    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    1.4127    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.5255    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.3487    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.6106    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.2135    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.2540   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.5989   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8549   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.8690   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.0291    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.999  -3.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -4.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667  -3.258   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -1.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.669  -0.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334  -1.718   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.999  -0.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.999  -2.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.999  -0.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.999  -1.718   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.334  -0.948   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.669  -1.718   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.669  -3.258   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.001  -4.028   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.667  -0.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.667   0.592   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.667   1.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   0.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.334   1.362   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.334   2.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.999   3.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.325  -5.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.334  -4.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.343  -5.209   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.669   5.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.669   3.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.001   2.899   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.001   1.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.669   0.592   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.001  -0.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.437  -3.053   0.000  0.00  0.00           C+0
CONECT    1    2   10   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7   15   31                                             
CONECT    5    6   29                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8   18                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13                                                            
CONECT   15    4   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    7   17   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    1   13   22   24                                             
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29    5   19   28   30                                             
CONECT   30   29                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0036659
HETATM    1  C1  UNL     1       4.505   1.143  -3.296  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.221   1.242  -1.813  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.295   0.522  -1.026  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.796   0.415   0.384  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.688  -0.657   0.454  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.478  -1.975   0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.083  -0.614   1.800  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.631  -0.416   1.904  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.801  -1.108   0.833  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.011  -2.613   1.133  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.377  -0.929  -0.511  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.618  -1.138  -1.575  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.803  -1.545  -1.353  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.295  -0.577  -0.304  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.747  -0.290  -0.309  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.118  -0.014  -1.781  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.676  -1.348   0.151  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.074  -0.913  -0.331  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.352   0.421   0.207  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.518   0.698   0.476  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.350   1.491   0.465  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.584   2.629  -0.538  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.694   2.070   1.830  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.936   1.043   0.390  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.290   0.968   1.735  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.839   0.603   1.727  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.644  -0.745   1.011  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.248  -1.786   1.912  1.00  0.00           C  
HETATM   29  C28 UNL     1       2.814  -0.515  -0.711  1.00  0.00           C  
HETATM   30  C29 UNL     1       2.837   0.794  -1.443  1.00  0.00           C  
HETATM   31  C30 UNL     1       2.079   1.908  -0.820  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.161   2.084  -3.794  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.604   1.110  -3.444  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.982   0.306  -3.779  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.340   2.331  -1.557  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.535  -0.456  -1.479  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.200   1.188  -0.995  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.447   1.388   0.735  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.614   0.103   1.092  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.507  -1.841   0.027  1.00  0.00           H  
HETATM   41  H10 UNL     1       3.982  -2.612  -0.447  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.410  -2.565   1.271  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.347  -1.535   2.406  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.558   0.206   2.424  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.255  -0.877   2.871  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.372   0.654   2.028  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.801  -3.041   0.445  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.445  -2.770   2.140  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.124  -3.210   0.908  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.063  -1.004  -2.550  1.00  0.00           H  
HETATM   51  H20 UNL     1      -0.953  -2.592  -1.137  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.334  -1.313  -2.303  1.00  0.00           H  
HETATM   53  H22 UNL     1      -0.856   0.424  -0.671  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.281   0.493  -2.284  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.018   0.589  -1.869  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.347  -0.999  -2.273  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.398  -2.301  -0.296  1.00  0.00           H  
HETATM   58  H27 UNL     1      -3.810  -1.434   1.246  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.770  -1.666   0.139  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.192  -1.012  -1.408  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.442   2.403  -1.207  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.643   2.836  -1.119  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.829   3.586  -0.040  1.00  0.00           H  
HETATM   64  H33 UNL     1      -4.085   2.984   2.024  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.745   2.469   1.709  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.690   1.340   2.634  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.350   1.780  -0.205  1.00  0.00           H  
HETATM   68  H37 UNL     1      -2.326   1.985   2.244  1.00  0.00           H  
HETATM   69  H38 UNL     1      -2.938   0.343   2.371  1.00  0.00           H  
HETATM   70  H39 UNL     1      -0.313   1.413   1.169  1.00  0.00           H  
HETATM   71  H40 UNL     1      -0.516   0.526   2.784  1.00  0.00           H  
HETATM   72  H41 UNL     1      -1.926  -1.349   2.704  1.00  0.00           H  
HETATM   73  H42 UNL     1      -1.739  -2.611   1.403  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.438  -2.213   2.575  1.00  0.00           H  
HETATM   75  H44 UNL     1       3.166  -1.254  -1.504  1.00  0.00           H  
HETATM   76  H45 UNL     1       2.315   0.599  -2.432  1.00  0.00           H  
HETATM   77  H46 UNL     1       2.459   2.855  -1.265  1.00  0.00           H  
HETATM   78  H47 UNL     1       0.992   1.869  -1.123  1.00  0.00           H  
HETATM   79  H48 UNL     1       2.196   2.029   0.269  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   30   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6    7   29
CONECT    6   40   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   11   27
CONECT   10   47   48   49
CONECT   11   12   12   29
CONECT   12   13   50
CONECT   13   14   51   52
CONECT   14   15   27   53
CONECT   15   16   17   24
CONECT   16   54   55   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   20   21
CONECT   21   22   23   24
CONECT   22   61   62   63
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   75
CONECT   30   31   76
CONECT   31   77   78   79
END

HMDB0036659
     RDKit          3D
alpha-Amyrone
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.5046    1.1427   -3.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    1.2415   -1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.5219   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    0.4148    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -0.6569    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -1.9754    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.6139    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.4158    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -1.1081    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109   -2.6135    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -0.9294   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -1.1382   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.5454   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -0.5772   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -0.2901   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.0138   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755   -1.3481    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -0.9133   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    0.4207    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.6978    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4906    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    2.6291   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    2.0698    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    1.0433    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    0.9680    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    0.6033    1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.7446    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.7863    1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.5153   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    0.7940   -1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.9084   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.0841   -3.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    1.1100   -3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.3056   -3.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399    2.3311   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349   -0.4560   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.1885   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.3879    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.1028    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -1.8410    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -2.6121   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100   -2.5648    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466   -1.5352    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    0.2061    2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.8770    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719    0.6536    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -3.0407    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.7701    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -3.2097    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -1.0040   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -2.5917   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.3133   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    0.4241   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.4934   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    0.5894   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -0.9989   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -2.3010   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -1.4344    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703   -1.6656    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923   -1.0123   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    2.4033   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    2.8364   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    3.5857   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    2.9845    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449    2.4692    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.3405    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.7802   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    1.9845    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    0.3427    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    1.4127    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    0.5255    2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.3487    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -2.6106    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -2.2135    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.2540   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.5989   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    2.8549   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.8690   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.0291    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 30  2  1  0
 29  5  1  0
 27  9  1  0
 27 14  1  0
 24 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Amyrone	Generator
Α-amyrone	Generator
12-Ursen-3-one	HMDB
a-Amyrenone	HMDB
alpha-Amirenone	HMDB
alpha-Amyrenone	HMDB, MeSH
Urs-12-en-3-one	HMDB

Chemical Formula

C₃₀H₄₈O

Average Molecular Weight

424.7015

Monoisotopic Molecular Weight

424.370516158

IUPAC Name

4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

Traditional Name

4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

CAS Registry Number

638-96-0

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C

InChI Identifier

InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3

InChI Key

DIFWJJFSELKWGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036659)
Cell membrane (HMDB: HMDB0036659)

Cellular substructure

Extracellular (HMDB: HMDB0036659)
Membrane (HMDB: HMDB0036659)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036659)

Source

Endogenous

Endogenous (HMDB: HMDB0036659)

Plant

Plant (HMDB: HMDB0036659)

Animal

Animal (HMDB: HMDB0036659)

Exogenous

Food

Food (HMDB: HMDB0036659)

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Oilseed crop

Shea tree (FooDB: FOOD00775)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036659)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036659)

Cellular process

Cell signaling (HMDB: HMDB0036659)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036659)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036659)

Nutrient

Nutrient (HMDB: HMDB0036659)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036659)

Emulsifier (HMDB: HMDB0036659)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 126 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8.9e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	7.3	ALOGPS
logP	7.95	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.16 m³·mol⁻¹	ChemAxon
Polarizability	53.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.603	31661259
DarkChem	[M-H]-	195.41	31661259
DeepCCS	[M-2H]-	243.285	30932474
DeepCCS	[M+Na]+	218.513	30932474
AllCCS	[M+H]+	212.0	32859911
AllCCS	[M+H-H2O]+	210.1	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	211.2	32859911
AllCCS	[M+Na-2H]-	212.9	32859911
AllCCS	[M+HCOO]-	214.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Amyrone	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C	3277.0	Standard polar	33892256
alpha-Amyrone	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C	3417.1	Standard non polar	33892256
alpha-Amyrone	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C	3417.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Amyrone,1TMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3402.3	Semi standard non polar	33892256
alpha-Amyrone,1TMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C	3152.8	Standard non polar	33892256
alpha-Amyrone,1TBDMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	3629.0	Semi standard non polar	33892256
alpha-Amyrone,1TBDMS,isomer #1	CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C	3360.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amyrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-0019400000-5215229a25b5ed6aaae3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amyrone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amyrone 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 - alpha-Amyrone 10V, Positive-QTOF	splash10-004i-0011900000-d4e13926a7b9bcbf5bb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 20V, Positive-QTOF	splash10-0pdi-1129500000-305f7ac51fb7ee18764b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 40V, Positive-QTOF	splash10-0pb9-1229200000-9b27f8b4c515a1f16245	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 10V, Positive-QTOF	splash10-004i-0011900000-d4e13926a7b9bcbf5bb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 20V, Positive-QTOF	splash10-0pdi-1129500000-305f7ac51fb7ee18764b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 40V, Positive-QTOF	splash10-0pb9-1229200000-9b27f8b4c515a1f16245	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 10V, Negative-QTOF	splash10-00di-0000900000-454332cf248fdfa284ce	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 20V, Negative-QTOF	splash10-00di-0000900000-972695e171f33429553d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 40V, Negative-QTOF	splash10-052f-6009600000-91dc9b0e0f10d3e3f161	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 10V, Negative-QTOF	splash10-00di-0000900000-454332cf248fdfa284ce	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 20V, Negative-QTOF	splash10-00di-0000900000-972695e171f33429553d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 40V, Negative-QTOF	splash10-052f-6009600000-91dc9b0e0f10d3e3f161	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 10V, Positive-QTOF	splash10-004i-0011900000-3e8ee66d7e2bcef9040c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 20V, Positive-QTOF	splash10-0zfr-0290200000-f52d85962218207e57f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 40V, Positive-QTOF	splash10-06zi-3960000000-59c274db7d2aff1333c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 10V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 20V, Negative-QTOF	splash10-00di-0000900000-ae374dd49287e6271d4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrone 40V, Negative-QTOF	splash10-00di-0000900000-34cb4e809cc43792584c	2021-09-24	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

FDB015586

KNApSAcK ID

C00029665

Chemspider ID

532729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

612828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856271

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 alpha-Amyrone (HMDB0036659)

MOL for HMDB0036659 (alpha-Amyrone)

3D MOL for HMDB0036659 (alpha-Amyrone)

3D SDF for HMDB0036659 (alpha-Amyrone)

3D-SDF for HMDB0036659 (alpha-Amyrone)

PDB for HMDB0036659 (alpha-Amyrone)

3D PDB for HMDB0036659 (alpha-Amyrone)

SMILES for HMDB0036659 (alpha-Amyrone)

INCHI for HMDB0036659 (alpha-Amyrone)

Structure for HMDB0036659 (alpha-Amyrone)

3D Structure for HMDB0036659 (alpha-Amyrone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra