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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:17:46 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035333

Secondary Accession Numbers

HMDB35333

Metabolite Identification

Common Name

Ganoderic acid Me

Description

Ganoderic acid Me, also known as ganoderate me, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderic acid Me.

Structure

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

  Mrv0541 02241209022D          

 40 43  0  0  0  0            999 V2000
   -1.8460   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  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
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END

HMDB0035333
     RDKit          3D
Ganoderic acid Me
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3018    2.6071    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.2255    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    2.6939   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    1.3783    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.0034    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.4729    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.0251    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.4408    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.1770    2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.6880    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.3760    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.5045    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.1564   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.7822    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.0193   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.7650   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.2601   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.4160    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.0063    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.2932    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.6727    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541    1.8079    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793    1.9565    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.8513    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4011    2.3558    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -0.1728   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.1788   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -1.4890   -2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -1.7862   -3.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -3.1356   -4.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.8525   -4.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.3555   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.8611   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.1372   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.1102   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.6218   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.9056    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -0.4806    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -1.2078    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.8378   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    2.7666    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673    1.8536    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    3.5728    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    1.5094   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    1.2213    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.5965    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.6277    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.2310    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.9539    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.2511    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.7022    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.8073    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.9244    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.2004   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.2185    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.6460    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2112    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1152   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.4625   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.5946   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.8000    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -2.6350   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.6654    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -1.0583    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    1.1933   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    1.7278    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    1.1936    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427    2.0836    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468    0.8543   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    2.6008   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344    1.6555    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0594   -3.7390   -4.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0160   -3.6148   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4364   -1.5359   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1283   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.0385    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.1744    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.5443    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    0.0381   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -1.7185   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.1795   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 23 25  1  0
 15 26  1  0
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 29 30  1  0
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 27 32  1  0
 32 33  1  0
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 34 35  2  0
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 37 38  1  0
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 38  5  1  0
 37  8  1  0
 34 10  1  0
 32 13  1  0
  1 41  1  0
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  5 44  1  0
  6 45  1  0
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 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END

  Mrv0541 02241209022D          

 40 43  0  0  0  0            999 V2000
   -1.8460   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  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
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+

> <INCHI_KEY>
OTUZGGSAOMCYNC-CIAFOILYSA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.7572

> <EXACT_MASS>
554.360739332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.18731260072951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
6.1878832169999995

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656691364092332

> <JCHEM_PKA_STRONGEST_BASIC>
-6.703145109656011

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
157.197

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035333
     RDKit          3D
Ganoderic acid Me
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3018    2.6071    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.2255    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    2.6939   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    1.3783    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.0034    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.4729    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.0251    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.4408    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.1770    2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.6880    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.3760    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.5045    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.1564   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.7822    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.0193   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.7650   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.2601   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.4160    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.0063    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.2932    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.6727    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541    1.8079    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793    1.9565    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.8513    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4011    2.3558    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -0.1728   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.1788   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -1.4890   -2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -1.7862   -3.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -3.1356   -4.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.8525   -4.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.3555   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.8611   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.1372   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.1102   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.6218   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.9056    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -0.4806    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -1.2078    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.8378   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    2.7666    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673    1.8536    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    3.5728    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    1.5094   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    1.2213    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.5965    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.6277    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.2310    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.9539    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.2511    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.7022    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.8073    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.9244    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.2004   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.2185    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.6460    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2112    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1152   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.4625   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.5946   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.8000    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -2.6350   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.6654    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -1.0583    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    1.1933   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    1.7278    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    1.1936    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427    2.0836    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468    0.8543   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    2.6008   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344    1.6555    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.1590   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.6580   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.4691   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -3.7390   -4.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -3.1123   -4.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -3.6148   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    2.2857   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.3659   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.1559   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.3121   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.5359   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1283   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.0385    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.1744    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.5443    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    0.0381   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -1.7185   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.1795   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38  5  1  0
 37  8  1  0
 34 10  1  0
 32 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  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      -3.446  -2.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.111  -3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.777  -2.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.777  -0.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.111  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.111   1.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.777   2.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.556   1.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.718   3.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.718  -1.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.556  -0.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.021  -0.512   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.927   0.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.021   1.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.446   0.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.446  -0.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.778  -0.037   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.113  -0.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.113  -2.347   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.445  -3.117   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.467   4.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.496   3.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.003   3.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.035   2.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.541   2.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.570   1.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.077   2.116   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.496  -1.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.787  -4.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.778  -3.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.769  -4.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.096   0.332   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.109   0.972   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.552   3.582   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.467  -3.117   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.939  -4.588   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.042  -2.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.777  -2.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.109  -3.117   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.777  -0.807   0.000  0.00  0.00           O+0
CONECT    1    2   16   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   14                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    4    8   10   12                                             
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   22                                                  
CONECT   15   16                                                            
CONECT   16    1    5   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   38                                                       
CONECT   21   22                                                            
CONECT   22   14   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   33   34                                                  
CONECT   28   12   35                                                       
CONECT   29   30                                                            
CONECT   30    1   19   29   31                                             
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35   28   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   20   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0035333
HETATM    1  C1  UNL     1       8.302   2.607   0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.942   2.226   0.502  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.525   2.694  -0.600  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.124   1.378   1.232  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.828   1.003   0.806  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.842   1.473   1.828  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.431   1.025   1.528  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.345  -0.441   1.214  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.315  -1.177   2.523  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.040  -0.688   0.553  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.061  -1.376   1.109  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.179  -1.505   0.256  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.555  -0.156  -0.236  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.435   0.782   0.977  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.766   0.019  -1.004  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.000  -0.765  -0.734  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.870  -2.260  -0.888  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.779  -0.416   0.486  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.293   1.006   0.519  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.058   1.293   1.738  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.316   1.673   1.684  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.954   1.808   0.370  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.079   1.956   2.884  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.574   1.851   4.031  1.00  0.00           O  
HETATM   25  O4  UNL     1      -9.401   2.356   2.802  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.441  -0.173  -2.457  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.942  -0.179  -2.540  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.464  -1.489  -2.771  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.246  -1.786  -3.924  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.753  -3.136  -4.189  1.00  0.00           C  
HETATM   31  O6  UNL     1       0.441  -0.853  -4.743  1.00  0.00           O  
HETATM   32  C26 UNL     1      -0.489   0.356  -1.201  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.465   1.861  -1.297  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.848  -0.137  -0.786  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.889  -0.110  -1.599  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.191  -0.622  -1.164  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.403  -0.906   0.268  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.809  -0.481   0.640  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.381  -1.208   1.815  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.693  -0.838  -0.564  1.00  0.00           C  
HETATM   41  H1  UNL     1       8.285   2.767   2.076  1.00  0.00           H  
HETATM   42  H2  UNL     1       9.067   1.854   0.702  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.626   3.573   0.523  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.651   1.509  -0.161  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.143   1.221   2.865  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.828   2.596   1.784  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.028   1.628   0.693  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.809   1.231   2.419  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.206  -0.954   3.180  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.110  -2.251   2.447  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.473  -0.702   3.116  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.154  -1.807   2.090  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.926  -1.924   0.920  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.835  -2.200  -0.566  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.418   1.219   1.062  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.122   1.646   0.888  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.584   0.211   1.926  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.061   1.115  -0.915  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.684  -0.462  -1.593  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.993  -2.595  -1.436  1.00  0.00           H  
HETATM   61  H21 UNL     1      -3.944  -2.800   0.075  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.752  -2.635  -1.490  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.291  -0.665   1.435  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.708  -1.058   0.454  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.944   1.193  -0.388  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.458   1.728   0.404  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.589   1.194   2.702  1.00  0.00           H  
HETATM   68  H28 UNL     1      -9.043   2.084   0.477  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.947   0.854  -0.189  1.00  0.00           H  
HETATM   70  H30 UNL     1      -7.505   2.601  -0.260  1.00  0.00           H  
HETATM   71  H31 UNL     1     -10.134   1.656   2.691  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.792  -1.159  -2.843  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.872   0.658  -3.086  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.650   0.469  -3.392  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.059  -3.739  -4.637  1.00  0.00           H  
HETATM   76  H36 UNL     1       1.597  -3.112  -4.887  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.016  -3.615  -3.222  1.00  0.00           H  
HETATM   78  H38 UNL     1      -1.489   2.286  -1.421  1.00  0.00           H  
HETATM   79  H39 UNL     1       0.116   2.366  -0.521  1.00  0.00           H  
HETATM   80  H40 UNL     1       0.046   2.156  -2.264  1.00  0.00           H  
HETATM   81  H41 UNL     1       1.719   0.312  -2.590  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.436  -1.536  -1.802  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.946   0.128  -1.567  1.00  0.00           H  
HETATM   84  H44 UNL     1       3.419  -2.039   0.382  1.00  0.00           H  
HETATM   85  H45 UNL     1       4.895  -2.174   2.047  1.00  0.00           H  
HETATM   86  H46 UNL     1       6.457  -1.499   1.604  1.00  0.00           H  
HETATM   87  H47 UNL     1       5.494  -0.544   2.721  1.00  0.00           H  
HETATM   88  H48 UNL     1       5.915   0.038  -1.181  1.00  0.00           H  
HETATM   89  H49 UNL     1       5.311  -1.718  -1.116  1.00  0.00           H  
HETATM   90  H50 UNL     1       6.707  -1.180  -0.188  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   10   37
CONECT    9   49   50   51
CONECT   10   11   11   34
CONECT   11   12   52
CONECT   12   13   53   54
CONECT   13   14   15   32
CONECT   14   55   56   57
CONECT   15   16   26   58
CONECT   16   17   18   59
CONECT   17   60   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   21   67
CONECT   21   22   23
CONECT   22   68   69   70
CONECT   23   24   24   25
CONECT   25   71
CONECT   26   27   72   73
CONECT   27   28   32   74
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   75   76   77
CONECT   32   33   34
CONECT   33   78   79   80
CONECT   34   35   35
CONECT   35   36   81
CONECT   36   37   82   83
CONECT   37   38   84
CONECT   38   39   40
CONECT   39   85   86   87
CONECT   40   88   89   90
END

HMDB0035333
     RDKit          3D
Ganoderic acid Me
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3018    2.6071    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.2255    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    2.6939   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    1.3783    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.0034    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.4729    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.0251    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.4408    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.1770    2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.6880    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.3760    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.5045    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.1564   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.7822    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.0193   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.7650   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.2601   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.4160    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.0063    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.2932    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.6727    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541    1.8079    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793    1.9565    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.8513    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4011    2.3558    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -0.1728   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.1788   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -1.4890   -2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -1.7862   -3.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -3.1356   -4.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.8525   -4.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.3555   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.8611   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.1372   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.1102   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.6218   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.9056    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -0.4806    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -1.2078    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.8378   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    2.7666    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673    1.8536    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    3.5728    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    1.5094   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    1.2213    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.5965    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.6277    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.2310    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.9539    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.2511    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.7022    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.8073    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.9244    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.2004   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.2185    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.6460    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2112    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1152   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.4625   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.5946   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.8000    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -2.6350   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.6654    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -1.0583    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    1.1933   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    1.7278    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    1.1936    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427    2.0836    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468    0.8543   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    2.6008   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344    1.6555    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.1590   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.6580   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.4691   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -3.7390   -4.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -3.1123   -4.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -3.6148   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    2.2857   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.3659   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.1559   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.3121   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.5359   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1283   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.0385    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.1744    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.5443    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    0.0381   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -1.7185   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.1795   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38  5  1  0
 37  8  1  0
 34 10  1  0
 32 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
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 12 54  1  0
 14 55  1  0
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 15 58  1  0
 16 59  1  0
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 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate me	Generator
(-)-Ganoderic acid me	HMDB
3alpha,15alpha-Diacetoxy-5alpha-lanosta-7,9(11),24E-trien-26-Oic acid	HMDB
Ganodermic acid R	HMDB
(2E)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator
Ganoderic acid me	MeSH

Chemical Formula

C₃₄H₅₀O₆

Average Molecular Weight

554.7572

Monoisotopic Molecular Weight

554.360739332

IUPAC Name

(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

108026-93-3

SMILES

CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+

InChI Key

OTUZGGSAOMCYNC-CIAFOILYSA-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
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Steroid
Delta-7-steroid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035333)

Source

Exogenous

Exogenous (HMDB: HMDB0035333)

Food

Food (HMDB: HMDB0035333)

Vegetable

Mushroom

Endogenous

Endogenous (HMDB: HMDB0035333)

Plant

Plant (HMDB: HMDB0035333)

Animal

Animal (HMDB: HMDB0035333)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035333)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035333)

Lipid metabolism pathway (HMDB: HMDB0035333)

Cellular process

Cell signaling (HMDB: HMDB0035333)

Biochemical process

Lipid transport (HMDB: HMDB0035333)

Role

Biological role

Energy source (HMDB: HMDB0035333)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035333)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	126 - 129 °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	0.00042 g/L	ALOGPS
logP	7.69	ALOGPS
logP	6.19	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.2 m³·mol⁻¹	ChemAxon
Polarizability	64.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.693	31661259
DarkChem	[M-H]-	224.87	31661259
DeepCCS	[M-2H]-	258.634	30932474
DeepCCS	[M+Na]+	234.059	30932474
AllCCS	[M+H]+	236.0	32859911
AllCCS	[M+H-H2O]+	234.7	32859911
AllCCS	[M+NH4]+	237.2	32859911
AllCCS	[M+Na]+	237.5	32859911
AllCCS	[M-H]-	232.8	32859911
AllCCS	[M+Na-2H]-	236.1	32859911
AllCCS	[M+HCOO]-	240.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Me	CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	5392.0	Standard polar	33892256
Ganoderic acid Me	CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	3655.8	Standard non polar	33892256
Ganoderic acid Me	CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	3966.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Me,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3753.5	Semi standard non polar	33892256
Ganoderic acid Me,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3992.3	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 - Ganoderic acid Me GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tj-0001910000-a58570e7d2c7ba1467aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Me GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1011292000-a14a95bdf58e3420e73b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Me GC-MS ("Ganoderic acid Me,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Me GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	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 - Ganoderic acid Me 10V, Positive-QTOF	splash10-0bta-0000690000-f5042234296b22bf5e0f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 20V, Positive-QTOF	splash10-0002-0000920000-e14ff1b04c12d6cf70b5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 40V, Positive-QTOF	splash10-014j-0100900000-86c81cb2aeabc76fc8f6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 10V, Negative-QTOF	splash10-0ik9-1000290000-b884ff7a4c73676e4306	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 20V, Negative-QTOF	splash10-0o6r-3000980000-2b348a60449409610009	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 40V, Negative-QTOF	splash10-014i-5000910000-83d825ed3ca3cbc18b8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 10V, Negative-QTOF	splash10-0udi-1000190000-90b08dc1599aaea3fc8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 20V, Negative-QTOF	splash10-0a4i-9000420000-ce27a20cece329a61cae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 40V, Negative-QTOF	splash10-052f-9000200000-1cab726a1a12498dafa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 10V, Positive-QTOF	splash10-052b-3002920000-131b734d2c7ccce3babb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 20V, Positive-QTOF	splash10-0f7n-7001910000-09ecf121572bb231c862	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Me 40V, Positive-QTOF	splash10-0f96-9104600000-f9d966a64f61d567c2b1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014003

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13969079

PDB ID

Not Available

ChEBI ID

176040

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849201

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 Ganoderic acid Me (HMDB0035333)

MOL for HMDB0035333 (Ganoderic acid Me)

3D MOL for HMDB0035333 (Ganoderic acid Me)

3D SDF for HMDB0035333 (Ganoderic acid Me)

3D-SDF for HMDB0035333 (Ganoderic acid Me)

PDB for HMDB0035333 (Ganoderic acid Me)

3D PDB for HMDB0035333 (Ganoderic acid Me)

SMILES for HMDB0035333 (Ganoderic acid Me)

INCHI for HMDB0035333 (Ganoderic acid Me)

Structure for HMDB0035333 (Ganoderic acid Me)

3D Structure for HMDB0035333 (Ganoderic acid Me)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra