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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:16:25 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035313

Secondary Accession Numbers

HMDB35313

Metabolite Identification

Common Name

Ganoderic acid S

Description

Ganoderic acid S, also known as ganoderate S or 6a-carissanol, 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 S.

Structure

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

  Mrv0541 05061308222D          

 37 40  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
    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
    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
    9.4067   -1.1154    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
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 24 10  2  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31  7  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 21  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0035313
     RDKit          3D
Ganoderic acid S
 85 88  0  0  0  0  0  0  0  0999 V2000
    4.5892   -4.2105   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -2.7397   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -2.1953   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -1.9444    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.5079    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -0.1828    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    1.1817    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197    1.6754    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    0.8008    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    3.0611    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    3.8091    1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587    3.6337    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.1652    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.6509    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.2856   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.7886   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -1.9656   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -0.6194   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.5892   -2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.2892   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.9852   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.7251   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.3221   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.9504    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    2.4703    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.4139    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    0.5673    2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    0.4969    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -0.2770    1.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -0.1957   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.6790    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592    0.0174   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.8518   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.7986    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.6458   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.2394   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1364    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -4.6574   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -4.5854    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -4.6277   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.2896   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.6596    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472   -0.7655    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.9058    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.1396    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    0.2442   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    1.4146    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913    4.0830    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.0893    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.9461   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.3043    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.8700   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.1098   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.3344   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.1729    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -2.1643    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -2.7923   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.3951   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.8485   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.3978   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -1.8397   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.7254   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -0.5063   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    1.1707   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    2.9881   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    2.7372   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.7773    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.0123    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.6228    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -0.2221    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    1.5377    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    1.4911    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.6415    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.2710   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.0861    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -1.8992    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897   -0.3035   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    1.0647   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -0.6124   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.6191    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.3307    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    2.0658   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    0.8018    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4470    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.8419    1.7517 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
 28 30  1  0
 30 31  1  0
 30 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 15  1  0
 36 18  1  0
 33 20  1  0
 30 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  1  0
M  END

  Mrv0541 05061308222D          

 37 40  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
    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
    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
    9.4067   -1.1154    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
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 14  2  0  0  0  0
 24 10  2  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 23  1  0  0  0  0
 30 26  1  0  0  0  0
 31  7  1  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 28  1  0  0  0  0
 37 21  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035313

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+

> <INCHI_KEY>
FRRMMEJOPQSLSE-DJKKODMXSA-N

> <FORMULA>
C32H48O5

> <MOLECULAR_WEIGHT>
512.7205

> <EXACT_MASS>
512.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.891634499307635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-{5-hydroxy-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>
6.87

> <JCHEM_LOGP>
5.668804076666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118233346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.59515225359554

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785410311188584

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
148.12250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-{5-hydroxy-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

$$$$

HMDB0035313
     RDKit          3D
Ganoderic acid S
 85 88  0  0  0  0  0  0  0  0999 V2000
    4.5892   -4.2105   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -2.7397   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -2.1953   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -1.9444    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.5079    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -0.1828    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    1.1817    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197    1.6754    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    0.8008    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    3.0611    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    3.8091    1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587    3.6337    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.1652    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.6509    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.2856   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.7886   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -1.9656   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -0.6194   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.5892   -2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.2892   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.9852   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.7251   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.3221   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.9504    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    2.4703    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.4139    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    0.5673    2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    0.4969    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -0.2770    1.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -0.1957   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.6790    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592    0.0174   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.8518   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.7986    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.6458   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.2394   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1364    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -4.6574   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -4.5854    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -4.6277   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.2896   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.6596    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472   -0.7655    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.9058    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.1396    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    0.2442   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    1.4146    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913    4.0830    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.0893    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.9461   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.3043    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.8700   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.1098   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.3344   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.1729    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -2.1643    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -2.7923   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.3951   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.8485   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.3978   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -1.8397   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.7254   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -0.5063   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    1.1707   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    2.9881   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    2.7372   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.7773    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.0123    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.6228    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -0.2221    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    1.5377    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    1.4911    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.6415    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.2710   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.0861    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -1.8992    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897   -0.3035   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    1.0647   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -0.6124   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.6191    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.3307    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    2.0658   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    0.8018    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4470    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.8419    1.7517 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
 28 30  1  0
 30 31  1  0
 30 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 15  1  0
 36 18  1  0
 33 20  1  0
 30 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 37 83  1  0
 37 84  1  0
 37 85  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      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.665   3.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.085   2.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.191   3.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.089   3.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.771   5.411   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.143   4.358   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.826   6.627   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.296   5.621   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   11   19                                                       
CONECT   10   12   24                                                       
CONECT   11    9   25                                                       
CONECT   12   10   26                                                       
CONECT   13   17   22                                                       
CONECT   14   18   23                                                       
CONECT   15   16   27                                                       
CONECT   16   15   30                                                       
CONECT   17   13   32                                                       
CONECT   18   14   31                                                       
CONECT   19    1    9   28                                                  
CONECT   20    2   22   25                                                  
CONECT   21    3   33   37                                                  
CONECT   22   13   20   31                                                  
CONECT   23   14   24   30                                                  
CONECT   24   10   23   32                                                  
CONECT   25   11   20   37                                                  
CONECT   26   12   29   30                                                  
CONECT   27   15   29   34                                                  
CONECT   28   19   35   36                                                  
CONECT   29    4    5   26   27                                             
CONECT   30    6   16   23   26                                             
CONECT   31    7   18   22   32                                             
CONECT   32    8   17   24   31                                             
CONECT   33   21                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   28                                                            
CONECT   37   21   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0035313
HETATM    1  C1  UNL     1       4.589  -4.210  -0.569  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.651  -2.740  -0.648  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.212  -2.195  -1.619  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.099  -1.944   0.334  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.194  -0.508   0.195  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.225  -0.183   1.273  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.617   1.182   1.484  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.820   1.675   1.232  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.882   0.801   0.689  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.109   3.061   1.480  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.212   3.809   1.939  1.00  0.00           O  
HETATM   12  O4  UNL     1       8.359   3.634   1.232  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.901   0.165   0.355  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.116   1.651   0.088  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.779  -0.286  -0.518  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.488  -1.789  -0.340  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.012  -1.966  -0.523  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.389  -0.619  -1.121  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.199  -0.589  -2.516  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.800  -0.289  -1.082  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.700  -0.985  -1.737  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.136  -0.725  -1.756  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.622   0.322  -0.835  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.661   0.950   0.094  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.922   2.470   0.200  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.753   0.414   1.507  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.124   0.567   2.099  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.232   0.497   1.110  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.273  -0.277   1.685  1.00  0.00           O  
HETATM   30  C25 UNL     1      -5.876  -0.196  -0.176  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.849  -1.679   0.110  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.059   0.017  -1.127  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.239   0.852  -0.305  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.353   1.799   0.059  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.091   1.646  -0.354  1.00  0.00           C  
HETATM   36  C31 UNL     1       0.425   0.239  -0.145  1.00  0.00           C  
HETATM   37  C32 UNL     1       0.065  -0.136   1.276  1.00  0.00           C  
HETATM   38  H1  UNL     1       5.510  -4.657  -1.003  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.529  -4.585   0.473  1.00  0.00           H  
HETATM   40  H3  UNL     1       3.748  -4.628  -1.195  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.676  -0.290  -0.755  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.921  -0.660   2.245  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.147  -0.766   0.985  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.917   1.906   1.919  1.00  0.00           H  
HETATM   45  H8  UNL     1       8.322   0.140   1.466  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.486   0.244  -0.178  1.00  0.00           H  
HETATM   47  H10 UNL     1       8.730   1.415   0.300  1.00  0.00           H  
HETATM   48  H11 UNL     1       8.791   4.083   2.046  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.525   0.089   1.418  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.538   1.946  -0.858  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.902   2.304   0.925  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.168   1.870  -0.263  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.014  -0.110  -1.558  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.931  -2.334  -1.206  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.756  -2.173   0.633  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.547  -2.164   0.407  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.267  -2.792  -1.221  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.530   0.395  -2.844  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.670  -0.848  -3.194  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.930  -1.398  -2.698  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.322  -1.840  -2.320  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.640  -1.725  -1.600  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.399  -0.506  -2.840  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.987   1.171  -1.501  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.303   2.988  -0.592  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.950   2.737  -0.027  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.660   2.777   1.208  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.057   1.012   2.125  1.00  0.00           H  
HETATM   69  H32 UNL     1      -3.371  -0.623   1.500  1.00  0.00           H  
HETATM   70  H33 UNL     1      -5.236  -0.222   2.871  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.225   1.538   2.665  1.00  0.00           H  
HETATM   72  H35 UNL     1      -6.740   1.491   0.935  1.00  0.00           H  
HETATM   73  H36 UNL     1      -7.007  -0.641   2.561  1.00  0.00           H  
HETATM   74  H37 UNL     1      -6.369  -2.271  -0.700  1.00  0.00           H  
HETATM   75  H38 UNL     1      -4.874  -2.086   0.368  1.00  0.00           H  
HETATM   76  H39 UNL     1      -6.497  -1.899   1.014  1.00  0.00           H  
HETATM   77  H40 UNL     1      -7.990  -0.303  -0.623  1.00  0.00           H  
HETATM   78  H41 UNL     1      -7.104   1.065  -1.486  1.00  0.00           H  
HETATM   79  H42 UNL     1      -6.903  -0.612  -2.048  1.00  0.00           H  
HETATM   80  H43 UNL     1      -1.718   2.619   0.629  1.00  0.00           H  
HETATM   81  H44 UNL     1       0.641   2.331   0.357  1.00  0.00           H  
HETATM   82  H45 UNL     1       0.196   2.066  -1.351  1.00  0.00           H  
HETATM   83  H46 UNL     1       0.140   0.802   1.904  1.00  0.00           H  
HETATM   84  H47 UNL     1      -0.992  -0.447   1.390  1.00  0.00           H  
HETATM   85  H48 UNL     1       0.748  -0.842   1.752  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   41
CONECT    6    7   42   43
CONECT    7    8    8   44
CONECT    8    9   10
CONECT    9   45   46   47
CONECT   10   11   11   12
CONECT   12   48
CONECT   13   14   15   49
CONECT   14   50   51   52
CONECT   15   16   36   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   20   36
CONECT   19   58   59   60
CONECT   20   21   21   33
CONECT   21   22   61
CONECT   22   23   62   63
CONECT   23   24   30   64
CONECT   24   25   26   33
CONECT   25   65   66   67
CONECT   26   27   68   69
CONECT   27   28   70   71
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   32
CONECT   31   74   75   76
CONECT   32   77   78   79
CONECT   33   34   34
CONECT   34   35   80
CONECT   35   36   81   82
CONECT   36   37
CONECT   37   83   84   85
END

HMDB0035313
     RDKit          3D
Ganoderic acid S
 85 88  0  0  0  0  0  0  0  0999 V2000
    4.5892   -4.2105   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -2.7397   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -2.1953   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -1.9444    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -0.5079    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -0.1828    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    1.1817    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197    1.6754    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    0.8008    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    3.0611    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115    3.8091    1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587    3.6337    1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.1652    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157    1.6509    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.2856   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.7886   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -1.9656   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -0.6194   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.5892   -2.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.2892   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.9852   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.7251   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.3221   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    0.9504    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    2.4703    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531    0.4139    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    0.5673    2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    0.4969    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -0.2770    1.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -0.1957   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.6790    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0592    0.0174   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.8518   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    1.7986    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.6458   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.2394   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.1364    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -4.6574   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286   -4.5854    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -4.6277   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.2896   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.6596    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472   -0.7655    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.9058    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.1396    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    0.2442   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    1.4146    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913    4.0830    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    0.0893    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    1.9461   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    2.3043    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.8700   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.1098   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.3344   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.1729    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -2.1643    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -2.7923   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.3951   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -0.8485   -3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.3978   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -1.8397   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -1.7254   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987   -0.5063   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    1.1707   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    2.9881   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    2.7372   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    2.7773    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.0123    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712   -0.6228    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -0.2221    2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    1.5377    2.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7399    1.4911    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0065   -0.6415    2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -2.2710   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -2.0861    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4969   -1.8992    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897   -0.3035   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1041    1.0647   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -0.6124   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    2.6191    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    2.3307    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    2.0658   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    0.8018    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.4470    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.8419    1.7517 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
 28 30  1  0
 30 31  1  0
 30 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 15  1  0
 36 18  1  0
 33 20  1  0
 30 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
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 37 84  1  0
 37 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate S	Generator
6a-Carissanol	HMDB
6Α-carissanol	HMDB
(+)-6alpha-Carissanol	HMDB
[4AS-(4aalpha,7alpha,8beta)]-4,4a,5,6,7,8-hexahydro-8-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-naphthalenone	HMDB
(2E)-5-(Acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoate	HMDB

Chemical Formula

C₃₂H₄₈O₅

Average Molecular Weight

512.7205

Monoisotopic Molecular Weight

512.350174646

IUPAC Name

(2E)-5-(acetyloxy)-6-{5-hydroxy-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-hydroxy-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

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+

InChI Key

FRRMMEJOPQSLSE-DJKKODMXSA-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
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: HMDB0035313)

Source

Endogenous

Endogenous (HMDB: HMDB0035313)

Plant

Plant (HMDB: HMDB0035313)

Animal

Animal (HMDB: HMDB0035313)

Exogenous

Food

Food (HMDB: HMDB0035313)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035313)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035313)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035313)

Lipid metabolism pathway (HMDB: HMDB0035313)

Cellular process

Cell signaling (HMDB: HMDB0035313)

Biochemical process

Lipid transport (HMDB: HMDB0035313)

Role

Biological role

Energy source (HMDB: HMDB0035313)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035313)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 - 196 °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	0.0013 g/L	ALOGPS
logP	6.87	ALOGPS
logP	5.67	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.12 m³·mol⁻¹	ChemAxon
Polarizability	59.89 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]+	218.166	31661259
DarkChem	[M-H]-	214.632	31661259
DeepCCS	[M-2H]-	250.216	30932474
DeepCCS	[M+Na]+	225.64	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	227.9	32859911
AllCCS	[M+Na]+	228.3	32859911
AllCCS	[M-H]-	225.6	32859911
AllCCS	[M+Na-2H]-	228.5	32859911
AllCCS	[M+HCOO]-	231.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid S	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	5215.4	Standard polar	33892256
Ganoderic acid S	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3483.9	Standard non polar	33892256
Ganoderic acid S	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4069.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid S,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(O)C4(C)C)C3=CCC12C	3792.2	Semi standard non polar	33892256
Ganoderic acid S,1TMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3885.3	Semi standard non polar	33892256
Ganoderic acid S,2TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C	3702.4	Semi standard non polar	33892256
Ganoderic acid S,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(O)C4(C)C)C3=CCC12C	4042.0	Semi standard non polar	33892256
Ganoderic acid S,1TBDMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4123.2	Semi standard non polar	33892256
Ganoderic acid S,2TBDMS,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(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C	4192.3	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 S GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pn-1001900000-54288b5e89578dd7a15e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid S GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2103139000-e5a9e46017bd7ae66284	2017-10-06	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 S 10V, Positive-QTOF	splash10-01ot-0000910000-cbb25a22a50983dde5a4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Positive-QTOF	splash10-0f72-0001900000-b460379fb861e9648885	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Positive-QTOF	splash10-11ba-0013900000-f275c1b2801a2adc639f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 10V, Negative-QTOF	splash10-03di-2000970000-871d5813a819254e8f64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Negative-QTOF	splash10-0n2c-3000910000-d8b6de2682280c379219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Negative-QTOF	splash10-052f-7004900000-bf591c34e488a0c2fe51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 10V, Positive-QTOF	splash10-000i-0903810000-1f65eb5e9d6809ba1ee8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Positive-QTOF	splash10-0a7i-1414900000-22c0864466ff3744a935	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Positive-QTOF	splash10-0903-6798000000-1632832ad9868f9d92be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 10V, Negative-QTOF	splash10-0a4i-6000930000-028d849c4650dd2feeef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 20V, Negative-QTOF	splash10-0a4i-9000200000-0e94b1c127887e27d559	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid S 40V, Negative-QTOF	splash10-0a4l-9201100000-ec0e872594f90c8a7715	2021-09-25	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

FDB013982

KNApSAcK ID

C00012701

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

13916698

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 S (HMDB0035313)

MOL for HMDB0035313 (Ganoderic acid S)

3D MOL for HMDB0035313 (Ganoderic acid S)

3D SDF for HMDB0035313 (Ganoderic acid S)

3D-SDF for HMDB0035313 (Ganoderic acid S)

PDB for HMDB0035313 (Ganoderic acid S)

3D PDB for HMDB0035313 (Ganoderic acid S)

SMILES for HMDB0035313 (Ganoderic acid S)

INCHI for HMDB0035313 (Ganoderic acid S)

Structure for HMDB0035313 (Ganoderic acid S)

3D Structure for HMDB0035313 (Ganoderic acid S)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra