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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:37:53 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035621

Secondary Accession Numbers

HMDB35621

Metabolite Identification

Common Name

Ganoderic acid R

Description

Ganoderic acid R, also known as ganoderate R, 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 R.

Structure

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

  Mrv0541 05061308362D          

 40 43  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 26 11  2  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34  9  1  0  0  0  0
 34 18  1  0  0  0  0
 34 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  2  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 22  1  0  0  0  0
 39 27  1  0  0  0  0
 40 23  1  0  0  0  0
 40 29  1  0  0  0  0
M  END

HMDB0035621
     RDKit          3D
Ganoderic acid R
 90 93  0  0  0  0  0  0  0  0999 V2000
    7.3464   -2.9806   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -1.9924   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   -1.1363   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -1.9347    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.9909    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.0911    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    0.6398    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.9489    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    2.7934    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    2.5909    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    3.8518    1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    1.8612    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.7134    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.6989    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.9203    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -1.9422   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -2.1093   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -0.6114   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.4702   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -0.1434   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6743   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.2887   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.0586   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.0977    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.3681    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -0.0277    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    0.1962    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    0.5236    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -0.6490    0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -0.7861    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1116   -1.9927    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.1666    1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.2437   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781    2.7149   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    0.6331   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.8764   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.5679   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    1.3479   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.0854   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.0494   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -3.3272    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3207   -2.5106   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.8953   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.3708   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -0.7171    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.5909    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    0.0638    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    3.0040    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.5086    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    3.8186    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    1.8632    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -2.4243   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -2.3070    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.7836    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -3.7215    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -0.3821    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -2.8490    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.4113    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.7351   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -2.3563   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.5933   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.0762   -3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.8895   -3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.4421   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.1633   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -1.1130   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.8186   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    3.2398    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.1632    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.5359    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -1.0244    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8755    1.2133    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5995    1.1216   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -0.4523   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    0.8935   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.3302    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.7161   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    2.0339   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.3831   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.8421   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.9604   -1.8661 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
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 27 28  1  0
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 30 32  2  0
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 33 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
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  9 48  1  0
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 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END

  Mrv0541 05061308362D          

 40 43  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 26 11  2  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34  9  1  0  0  0  0
 34 18  1  0  0  0  0
 34 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  2  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 22  1  0  0  0  0
 39 27  1  0  0  0  0
 40 23  1  0  0  0  0
 40 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035621

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+

> <INCHI_KEY>
RXLRLJSRXDHQCH-KEBDBYFISA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.7572

> <EXACT_MASS>
554.360739332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.35120486957254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(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>
7.42

> <JCHEM_LOGP>
6.1099294870000005

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595150416662756

> <JCHEM_PKA_STRONGEST_BASIC>
-6.702791367920366

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
157.274

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(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

$$$$

HMDB0035621
     RDKit          3D
Ganoderic acid R
 90 93  0  0  0  0  0  0  0  0999 V2000
    7.3464   -2.9806   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -1.9924   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   -1.1363   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -1.9347    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.9909    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.0911    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    0.6398    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.9489    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    2.7934    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    2.5909    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    3.8518    1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    1.8612    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.7134    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.6989    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.9203    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -1.9422   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -2.1093   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -0.6114   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.4702   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -0.1434   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6743   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.2887   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.0586   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.0977    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.3681    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -0.0277    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    0.1962    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    0.5236    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -0.6490    0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -0.7861    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1116   -1.9927    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.1666    1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.2437   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781    2.7149   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    0.6331   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.8764   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.5679   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    1.3479   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.0854   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.0494   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -3.3272    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3207   -2.5106   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.8953   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.3708   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -0.7171    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.5909    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    0.0638    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    3.0040    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.5086    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    3.8186    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    1.8632    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -2.4243   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -2.3070    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.7836    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -3.7215    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -0.3821    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -2.8490    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.4113    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.7351   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -2.3563   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.5933   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.0762   -3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.8895   -3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.4421   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.1633   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -1.1130   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.8186   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    3.2398    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.1632    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.5359    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -1.0244    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.0270    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.7563    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.9529    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    1.2133    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9149   -2.0998    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472   -1.8995   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757   -2.9199    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    2.9928    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    3.3808   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    2.9731   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    1.1216   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -0.4523   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    0.8935   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.3302    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.7161   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    2.0339   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.3831   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.8421   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.9604   -1.8661 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  1  0
 33 34  1  0
 33 35  1  0
 24 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 15  1  0
 39 18  1  0
 36 20  1  0
 33 23  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
  9 48  1  0
  9 49  1  0
  9 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      11.136   2.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.665   3.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.085   2.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.191   3.984   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.089   3.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.771   5.411   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.143   4.358   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.826   6.627   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.296   5.621   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   12   20                                                       
CONECT   11   13   26                                                       
CONECT   12   10   27                                                       
CONECT   13   11   28                                                       
CONECT   14   18   24                                                       
CONECT   15   19   25                                                       
CONECT   16   17   29                                                       
CONECT   17   16   32                                                       
CONECT   18   14   34                                                       
CONECT   19   15   33                                                       
CONECT   20    1   10   30                                                  
CONECT   21    2   24   27                                                  
CONECT   22    3   35   39                                                  
CONECT   23    4   36   40                                                  
CONECT   24   14   21   33                                                  
CONECT   25   15   26   32                                                  
CONECT   26   11   25   34                                                  
CONECT   27   12   21   39                                                  
CONECT   28   13   31   32                                                  
CONECT   29   16   31   40                                                  
CONECT   30   20   37   38                                                  
CONECT   31    5    6   28   29                                             
CONECT   32    7   17   25   28                                             
CONECT   33    8   19   24   34                                             
CONECT   34    9   18   26   33                                             
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   30                                                            
CONECT   38   30                                                            
CONECT   39   22   27                                                       
CONECT   40   23   29                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0035621
HETATM    1  C1  UNL     1       7.346  -2.981  -0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.252  -1.992  -0.300  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.238  -1.136  -1.209  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.201  -1.935   0.597  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.151  -0.991   0.538  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.111  -0.091   1.741  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.366   0.640   1.845  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.373   1.949   1.821  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.198   2.793   1.695  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.703   2.591   1.932  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.823   3.852   1.919  1.00  0.00           O  
HETATM   12  O4  UNL     1       7.876   1.861   2.054  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.860  -1.713   0.290  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.634  -2.699   1.454  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.651  -0.920   0.033  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.502  -1.942  -0.137  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.521  -2.109  -1.615  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.304  -0.611  -1.953  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.405  -0.470  -3.421  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.980  -0.143  -1.452  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.092  -0.674  -1.928  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.451  -0.289  -1.508  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.491   1.059  -0.830  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.437   1.098   0.209  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.422   2.368   1.023  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.733  -0.028   1.185  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.062   0.196   1.860  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.193   0.524   0.965  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.992  -0.649   0.739  1.00  0.00           O  
HETATM   30  C25 UNL     1      -7.278  -0.786   1.181  1.00  0.00           C  
HETATM   31  C26 UNL     1      -8.112  -1.993   0.953  1.00  0.00           C  
HETATM   32  O6  UNL     1      -7.816   0.167   1.829  1.00  0.00           O  
HETATM   33  C27 UNL     1      -4.887   1.244  -0.303  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.278   2.715  -0.245  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.810   0.633  -1.374  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.105   0.876  -0.430  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.049   1.568  -0.095  1.00  0.00           C  
HETATM   38  C32 UNL     1       1.243   1.348  -0.711  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.509  -0.085  -1.169  1.00  0.00           C  
HETATM   40  C34 UNL     1       2.666   0.049  -2.101  1.00  0.00           C  
HETATM   41  H1  UNL     1       7.482  -3.327   0.811  1.00  0.00           H  
HETATM   42  H2  UNL     1       8.321  -2.511  -0.525  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.142  -3.895  -0.842  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.375  -0.371  -0.334  1.00  0.00           H  
HETATM   45  H5  UNL     1       3.901  -0.717   2.660  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.277   0.591   1.657  1.00  0.00           H  
HETATM   47  H7  UNL     1       6.306   0.064   1.945  1.00  0.00           H  
HETATM   48  H8  UNL     1       3.983   3.004   0.616  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.307   2.509   2.271  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.462   3.819   2.098  1.00  0.00           H  
HETATM   51  H11 UNL     1       8.603   1.863   1.358  1.00  0.00           H  
HETATM   52  H12 UNL     1       3.100  -2.424  -0.566  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.865  -2.307   2.146  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.567  -2.784   2.045  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.407  -3.721   1.095  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.377  -0.382   0.979  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.687  -2.849   0.444  1.00  0.00           H  
HETATM   58  H18 UNL     1      -0.425  -1.411   0.137  1.00  0.00           H  
HETATM   59  H19 UNL     1      -0.244  -2.735  -2.038  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.492  -2.356  -2.051  1.00  0.00           H  
HETATM   61  H21 UNL     1       0.370   0.593  -3.766  1.00  0.00           H  
HETATM   62  H22 UNL     1       1.188  -1.076  -3.922  1.00  0.00           H  
HETATM   63  H23 UNL     1      -0.555  -0.889  -3.856  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.023  -1.442  -2.659  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.034  -0.163  -2.469  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.878  -1.113  -0.913  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.338   1.819  -1.625  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.013   3.240   0.519  1.00  0.00           H  
HETATM   69  H29 UNL     1      -1.796   2.163   1.924  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.439   2.536   1.449  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.703  -1.024   0.738  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.953   0.027   1.981  1.00  0.00           H  
HETATM   73  H33 UNL     1      -4.304  -0.756   2.399  1.00  0.00           H  
HETATM   74  H34 UNL     1      -3.955   0.953   2.692  1.00  0.00           H  
HETATM   75  H35 UNL     1      -5.876   1.213   1.551  1.00  0.00           H  
HETATM   76  H36 UNL     1      -8.915  -2.100   1.698  1.00  0.00           H  
HETATM   77  H37 UNL     1      -8.547  -1.899  -0.068  1.00  0.00           H  
HETATM   78  H38 UNL     1      -7.476  -2.920   0.931  1.00  0.00           H  
HETATM   79  H39 UNL     1      -5.684   2.993   0.766  1.00  0.00           H  
HETATM   80  H40 UNL     1      -4.433   3.381  -0.555  1.00  0.00           H  
HETATM   81  H41 UNL     1      -6.102   2.973  -0.946  1.00  0.00           H  
HETATM   82  H42 UNL     1      -5.599   1.122  -2.334  1.00  0.00           H  
HETATM   83  H43 UNL     1      -5.740  -0.452  -1.407  1.00  0.00           H  
HETATM   84  H44 UNL     1      -6.874   0.894  -1.126  1.00  0.00           H  
HETATM   85  H45 UNL     1      -0.206   2.330   0.690  1.00  0.00           H  
HETATM   86  H46 UNL     1       2.098   1.716  -0.086  1.00  0.00           H  
HETATM   87  H47 UNL     1       1.295   2.034  -1.613  1.00  0.00           H  
HETATM   88  H48 UNL     1       2.231   0.383  -3.098  1.00  0.00           H  
HETATM   89  H49 UNL     1       3.225  -0.842  -2.344  1.00  0.00           H  
HETATM   90  H50 UNL     1       3.301   0.960  -1.866  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   44
CONECT    6    7   45   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48   49   50
CONECT   10   11   11   12
CONECT   12   51
CONECT   13   14   15   52
CONECT   14   53   54   55
CONECT   15   16   39   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   20   39
CONECT   19   61   62   63
CONECT   20   21   21   36
CONECT   21   22   64
CONECT   22   23   65   66
CONECT   23   24   33   67
CONECT   24   25   26   36
CONECT   25   68   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   33   75
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   76   77   78
CONECT   33   34   35
CONECT   34   79   80   81
CONECT   35   82   83   84
CONECT   36   37   37
CONECT   37   38   85
CONECT   38   39   86   87
CONECT   39   40
CONECT   40   88   89   90
END

HMDB0035621
     RDKit          3D
Ganoderic acid R
 90 93  0  0  0  0  0  0  0  0999 V2000
    7.3464   -2.9806   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -1.9924   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2379   -1.1363   -1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -1.9347    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -0.9909    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.0911    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    0.6398    1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.9489    1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    2.7934    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    2.5909    1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    3.8518    1.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764    1.8612    2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -1.7134    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.6989    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.9203    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -1.9422   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -2.1093   -1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -0.6114   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -0.4702   -3.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -0.1434   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6743   -1.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.2887   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906    1.0586   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    1.0977    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    2.3681    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -0.0277    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619    0.1962    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    0.5236    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -0.6490    0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -0.7861    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1116   -1.9927    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.1666    1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.2437   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781    2.7149   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8096    0.6331   -1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    0.8764   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.5679   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    1.3479   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.0854   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    0.0494   -2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -3.3272    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3207   -2.5106   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.8953   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.3708   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -0.7171    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.5909    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    0.0638    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    3.0040    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.5086    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624    3.8186    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    1.8632    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -2.4243   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649   -2.3070    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.7836    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -3.7215    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -0.3821    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -2.8490    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -1.4113    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -2.7351   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -2.3563   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.5933   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -1.0762   -3.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -0.8895   -3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.4421   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.1633   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -1.1130   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.8186   -1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    3.2398    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    2.1632    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    2.5359    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -1.0244    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    0.0270    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -0.7563    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.9529    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    1.2133    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9149   -2.0998    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5472   -1.8995   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4757   -2.9199    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    2.9928    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328    3.3808   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    2.9731   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    1.1216   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403   -0.4523   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742    0.8935   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.3302    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    1.7161   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    2.0339   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    0.3831   -3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -0.8421   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    0.9604   -1.8661 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
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 29 30  1  0
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 37 38  1  0
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 33 23  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
  9 48  1  0
  9 49  1  0
  9 50  1  0
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 35 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 38 86  1  0
 38 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 R	Generator
Ganodermic acid S	MeSH
Lanosta-7,9(11),24-trien-3,15-diacetoxy-26-Oic acid	MeSH
Ganodermic acid DM	MeSH
Ganodermic acid S, (3alpha,15alpha,24E)-isomer	MeSH
Ganodermic acid S, (3alpha,22S,24E)-isomer	MeSH
Ganoderic acid r?	HMDB
(2E)-5-(Acetyloxy)-6-[5-(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 R	MeSH

Chemical Formula

C₃₄H₅₀O₆

Average Molecular Weight

554.7572

Monoisotopic Molecular Weight

554.360739332

IUPAC Name

(2E)-5-(acetyloxy)-6-[5-(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)-5-(acetyloxy)-6-[5-(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

103963-39-9

SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+

InChI Key

RXLRLJSRXDHQCH-KEBDBYFISA-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: HMDB0035621)

Source

Endogenous

Endogenous (HMDB: HMDB0035621)

Plant

Plant (HMDB: HMDB0035621)

Animal

Animal (HMDB: HMDB0035621)

Exogenous

Food

Food (HMDB: HMDB0035621)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035621)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035621)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035621)

Lipid metabolism pathway (HMDB: HMDB0035621)

Cellular process

Cell signaling (HMDB: HMDB0035621)

Biochemical process

Lipid transport (HMDB: HMDB0035621)

Role

Biological role

Energy source (HMDB: HMDB0035621)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035621)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	201 - 202 °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	0.00047 g/L	ALOGPS
logP	7.42	ALOGPS
logP	6.11	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.6	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	157.27 m³·mol⁻¹	ChemAxon
Polarizability	64.35 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]+	226.768	31661259
DarkChem	[M-H]-	222.374	31661259
DeepCCS	[M-2H]-	257.056	30932474
DeepCCS	[M+Na]+	232.479	30932474
AllCCS	[M+H]+	236.1	32859911
AllCCS	[M+H-H2O]+	234.8	32859911
AllCCS	[M+NH4]+	237.3	32859911
AllCCS	[M+Na]+	237.6	32859911
AllCCS	[M-H]-	232.2	32859911
AllCCS	[M+Na-2H]-	235.6	32859911
AllCCS	[M+HCOO]-	239.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid R	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	5401.3	Standard polar	33892256
Ganoderic acid R	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	3626.2	Standard non polar	33892256
Ganoderic acid R	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	4096.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid R,1TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	3777.4	Semi standard non polar	33892256
Ganoderic acid R,1TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	4031.9	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 R GC-MS (Non-derivatized) - 70eV, Positive	splash10-002p-2003950000-bd92520b91f70e6d21f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid R GC-MS (1 TMS) - 70eV, Positive	splash10-03xr-2004194000-a1f8e0962fe7b2e360c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid R GC-MS ("Ganoderic acid R,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid R 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 R 10V, Positive-QTOF	splash10-0bta-0000690000-6be275ac48a7d8336c50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Positive-QTOF	splash10-0002-0001920000-7609e702945bb01984d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Positive-QTOF	splash10-00kb-0001910000-b2c20bfd4e4a01c6a05b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 10V, Negative-QTOF	splash10-0w29-1000290000-16a24d0353b827c6e63a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Negative-QTOF	splash10-0o6r-4000980000-95864091dc5650ba8c67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Negative-QTOF	splash10-066r-5001910000-3990069b40bac381d7d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 10V, Negative-QTOF	splash10-0pb9-9000480000-c187bee2572fba2c565f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Negative-QTOF	splash10-0a4i-9000330000-e68d3866be61fb9663af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Negative-QTOF	splash10-0a4i-9200200000-823a9153f064216f6df8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 10V, Positive-QTOF	splash10-002s-0311910000-53a13d6fe7a8bf7ed501	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 20V, Positive-QTOF	splash10-0002-0100900000-a01db3c8d87d49459367	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid R 40V, Positive-QTOF	splash10-08gl-3539000000-71329834008c034a220e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014326

KNApSAcK ID

Not Available

Chemspider ID

74886427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13916703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ganoderic acid R (HMDB0035621)

MOL for HMDB0035621 (Ganoderic acid R)

3D MOL for HMDB0035621 (Ganoderic acid R)

3D SDF for HMDB0035621 (Ganoderic acid R)

3D-SDF for HMDB0035621 (Ganoderic acid R)

PDB for HMDB0035621 (Ganoderic acid R)

3D PDB for HMDB0035621 (Ganoderic acid R)

SMILES for HMDB0035621 (Ganoderic acid R)

INCHI for HMDB0035621 (Ganoderic acid R)

Structure for HMDB0035621 (Ganoderic acid R)

3D Structure for HMDB0035621 (Ganoderic acid R)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra