Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:08:47 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037893

Secondary Accession Numbers

HMDB37893

Metabolite Identification

Common Name

Ganodermic acid TQ

Description

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

Structure

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


  Mrv0541 05061310042D          

 37 40  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    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
    1.8794    0.9189    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
    1.0622    0.8060    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
    6.7188   -2.0864    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
    5.0658    0.3866    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
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    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
    3.7094   -0.2709    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
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    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
    5.6179   -2.3045    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
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 22 14  2  0  0  0  0
 23 12  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 26  2  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 27  1  0  0  0  0
M  END

HMDB0037893
     RDKit          3D
Ganodermic acid TQ
 83 86  0  0  0  0  0  0  0  0999 V2000
   -1.5897   -5.2232    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -4.3722   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -4.7277   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -3.2222    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.4146   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.4443   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.0443   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.1788    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.8762   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.1643    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    0.9437   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.2217    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    2.5617   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.7213   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    3.8520    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    4.6074    1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    4.2682    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.6196    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4730    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    0.8133    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    1.3394    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.7368    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.5283   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -1.2663   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.8052   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.6923   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.9835   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    0.0846   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.3916   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.5964    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    0.1730    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.7135    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.5322    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.3852    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.7937   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.9601   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3077   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -5.0689    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -5.0737    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -6.2857    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.8231   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -3.1934   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.6828   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.3541   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.7569    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -1.5217   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -2.9737   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -1.6100    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.8235    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -0.0201    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.2278   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    0.3758   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.8846    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    1.3108   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401    2.3227   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    0.8780   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    3.5882    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.3933    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.6031    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.8562    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.8993    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.4740    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.2883    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -2.2030   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -1.2706    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.2106   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.0221   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -0.9171   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.1143   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    0.5293   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    3.1533   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611    2.4082   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    2.5603   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.2834    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    1.1978    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    1.2504    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    2.6065    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    2.9651   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    3.0095   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    3.5750    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -0.1945   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.9850   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.7035   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36  5  1  0
 36 18  1  0
 34 22  1  0
 34 26  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
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END


  Mrv0541 05061310042D          

 37 40  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    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
    1.8794    0.9189    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
    1.0622    0.8060    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
    6.7188   -2.0864    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
    5.0658    0.3866    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
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    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
    3.7094   -0.2709    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
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    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
    5.6179   -2.3045    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
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 22 14  2  0  0  0  0
 23 12  2  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 26  2  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 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037893

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+

> <INCHI_KEY>
JVABUELIHJXLKP-RGVLZGJSSA-N

> <FORMULA>
C32H46O5

> <MOLECULAR_WEIGHT>
510.7046

> <EXACT_MASS>
510.334524582

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.190727349904876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
6.3102855123333335

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.635178531369572

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6566913640917065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.877060316107512

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
147.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037893
     RDKit          3D
Ganodermic acid TQ
 83 86  0  0  0  0  0  0  0  0999 V2000
   -1.5897   -5.2232    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -4.3722   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -4.7277   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -3.2222    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.4146   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.4443   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.0443   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.1788    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.8762   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.1643    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    0.9437   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.2217    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    2.5617   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.7213   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    3.8520    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    4.6074    1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    4.2682    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.6196    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4730    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    0.8133    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    1.3394    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.7368    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.5283   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -1.2663   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.8052   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.6923   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.9835   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    0.0846   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.3916   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.5964    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    0.1730    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.7135    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.5322    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.3852    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.7937   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.9601   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3077   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -5.0689    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -5.0737    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -6.2857    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.8231   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -3.1934   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.6828   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.3541   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.7569    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -1.5217   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -2.9737   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -1.6100    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.8235    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -0.0201    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.2278   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    0.3758   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.8846    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    1.3108   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401    2.3227   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    0.8780   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    3.5882    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.3933    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.6031    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.8562    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.8993    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.4740    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.2883    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -2.2030   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -1.2706    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.2106   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.0221   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -0.9171   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.1143   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    0.5293   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    3.1533   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611    2.4082   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    2.5603   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.2834    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    1.1978    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    1.2504    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    2.6065    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    2.9651   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    3.0095   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    3.5750    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -0.1945   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.9850   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.7035   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36  5  1  0
 36 18  1  0
 34 22  1  0
 34 26  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
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  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       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.618   4.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.229  -6.654   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       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.026  -3.624   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      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       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.179  -5.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.503  -2.175   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      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.488   2.510   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      10.487  -4.302   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      -1.068   1.083   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.433   3.725   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.821  -4.389   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   10   11                                                       
CONECT   10    9   19                                                       
CONECT   11    9   20                                                       
CONECT   12   13   23                                                       
CONECT   13   12   25                                                       
CONECT   14   17   22                                                       
CONECT   15   16   26                                                       
CONECT   16   15   30                                                       
CONECT   17   14   31                                                       
CONECT   18   24   27                                                       
CONECT   19    1   10   24                                                  
CONECT   20    2   11   28                                                  
CONECT   21    3   33   37                                                  
CONECT   22   14   23   30                                                  
CONECT   23   12   22   32                                                  
CONECT   24   18   19   31                                                  
CONECT   25   13   29   30                                                  
CONECT   26   15   29   34                                                  
CONECT   27   18   32   37                                                  
CONECT   28   20   35   36                                                  
CONECT   29    4    5   25   26                                             
CONECT   30    6   16   22   25                                             
CONECT   31    7   17   24   32                                             
CONECT   32    8   23   27   31                                             
CONECT   33   21                                                            
CONECT   34   26                                                            
CONECT   35   28                                                            
CONECT   36   28                                                            
CONECT   37   21   27                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037893
HETATM    1  C1  UNL     1      -1.590  -5.223   0.898  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.031  -4.372  -0.205  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.219  -4.728  -1.394  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.323  -3.222   0.040  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.203  -2.415  -0.983  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.745  -2.444  -0.890  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.162  -1.044  -0.392  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.343  -1.179   0.528  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.482  -1.876  -0.263  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.928   0.164   0.879  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.416   0.944  -0.331  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.964   2.222   0.180  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.206   2.562  -0.013  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.152   1.721  -0.742  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.691   3.852   0.526  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.915   4.607   1.161  1.00  0.00           O  
HETATM   17  O4  UNL     1       7.993   4.268   0.356  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.875  -0.620   0.275  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.589  -1.473   1.502  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.757   0.813   0.613  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.634   1.339   0.622  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.648   0.737   0.066  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.420  -0.528  -0.610  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.444  -1.266  -0.995  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.814  -0.805  -0.735  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.985   0.692  -0.743  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.409   0.983  -0.395  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.266   0.085  -1.303  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.844   2.392  -0.705  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.648   0.596   1.001  1.00  0.00           C  
HETATM   31  O5  UNL     1      -6.729   0.173   1.377  1.00  0.00           O  
HETATM   32  C27 UNL     1      -4.573   0.714   1.987  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.411   1.532   1.565  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.990   1.385   0.149  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.807   2.794  -0.421  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.061  -0.960  -0.872  1.00  0.00           C  
HETATM   37  C32 UNL     1       0.498  -0.308  -2.139  1.00  0.00           C  
HETATM   38  H1  UNL     1      -2.685  -5.069   0.973  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.077  -5.074   1.848  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.450  -6.286   0.600  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.102  -2.823  -1.970  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.032  -3.193  -0.151  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.198  -2.683  -1.852  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.375  -0.354  -1.207  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.183  -1.757   1.428  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.481  -1.522  -1.295  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.360  -2.974  -0.210  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.423  -1.610   0.214  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.317   0.824   1.471  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.861  -0.020   1.493  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.570   1.228  -0.989  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.129   0.376  -0.933  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.314   2.885   0.727  1.00  0.00           H  
HETATM   54  H17 UNL     1       6.766   1.311  -1.697  1.00  0.00           H  
HETATM   55  H18 UNL     1       8.040   2.323  -1.018  1.00  0.00           H  
HETATM   56  H19 UNL     1       7.552   0.878  -0.111  1.00  0.00           H  
HETATM   57  H20 UNL     1       8.728   3.588   0.593  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.194  -2.393   1.551  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.490  -1.603   1.661  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.964  -0.856   2.375  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.068   0.899   1.710  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.433   1.474   0.054  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.782   2.288   1.131  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.243  -2.203  -1.518  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.254  -1.271   0.184  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.449  -1.211  -1.574  1.00  0.00           H  
HETATM   67  H30 UNL     1      -3.829   1.022  -1.802  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.355  -0.917  -0.888  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.883   0.114  -2.346  1.00  0.00           H  
HETATM   70  H33 UNL     1      -7.283   0.529  -1.334  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.429   3.153  -0.053  1.00  0.00           H  
HETATM   72  H35 UNL     1      -6.961   2.408  -0.532  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.721   2.560  -1.785  1.00  0.00           H  
HETATM   74  H37 UNL     1      -4.214  -0.283   2.369  1.00  0.00           H  
HETATM   75  H38 UNL     1      -5.021   1.198   2.904  1.00  0.00           H  
HETATM   76  H39 UNL     1      -2.544   1.250   2.235  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.614   2.606   1.851  1.00  0.00           H  
HETATM   78  H41 UNL     1      -3.403   2.965  -1.324  1.00  0.00           H  
HETATM   79  H42 UNL     1      -1.754   3.010  -0.688  1.00  0.00           H  
HETATM   80  H43 UNL     1      -3.097   3.575   0.311  1.00  0.00           H  
HETATM   81  H44 UNL     1      -0.415  -0.194  -2.801  1.00  0.00           H  
HETATM   82  H45 UNL     1       1.158  -0.985  -2.669  1.00  0.00           H  
HETATM   83  H46 UNL     1       0.837   0.704  -1.943  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   41
CONECT    6    7   42   43
CONECT    7    8   18   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   13   53
CONECT   13   14   15
CONECT   14   54   55   56
CONECT   15   16   16   17
CONECT   17   57
CONECT   18   19   20   36
CONECT   19   58   59   60
CONECT   20   21   61   62
CONECT   21   22   22   63
CONECT   22   23   34
CONECT   23   24   24   36
CONECT   24   25   64
CONECT   25   26   65   66
CONECT   26   27   34   67
CONECT   27   28   29   30
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   31   31   32
CONECT   32   33   74   75
CONECT   33   34   76   77
CONECT   34   35
CONECT   35   78   79   80
CONECT   36   37
CONECT   37   81   82   83
END

HMDB0037893
     RDKit          3D
Ganodermic acid TQ
 83 86  0  0  0  0  0  0  0  0999 V2000
   -1.5897   -5.2232    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -4.3722   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -4.7277   -1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -3.2222    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.4146   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.4443   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616   -1.0443   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -1.1788    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.8762   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.1643    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    0.9437   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    2.2217    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    2.5617   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.7213   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    3.8520    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    4.6074    1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    4.2682    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -0.6196    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4730    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    0.8133    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    1.3394    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.7368    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -0.5283   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440   -1.2663   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8143   -0.8052   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.6923   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093    0.9835   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    0.0846   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444    2.3916   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.5964    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292    0.1730    1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.7135    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109    1.5322    1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.3852    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    2.7937   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.9601   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -0.3077   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846   -5.0689    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -5.0737    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -6.2857    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019   -2.8231   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -3.1934   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.6828   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.3541   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -1.7569    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -1.5217   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -2.9737   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235   -1.6100    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.8235    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -0.0201    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.2278   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288    0.3758   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    2.8846    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    1.3108   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401    2.3227   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    0.8780   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    3.5882    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.3933    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -1.6031    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.8562    2.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.8993    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    1.4740    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    2.2883    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -2.2030   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -1.2706    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -1.2106   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.0221   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -0.9171   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829    0.1143   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    0.5293   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4292    3.1533   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9611    2.4082   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    2.5603   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.2834    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    1.1978    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    1.2504    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    2.6065    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    2.9651   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536    3.0095   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972    3.5750    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -0.1945   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -0.9850   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.7035   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36  5  1  0
 36 18  1  0
 34 22  1  0
 34 26  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
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganodermate TQ	Generator
15-Acetoxy-3-oxolanosta-7,9(11),24-trien-26-Oic acid	HMDB
(2E)-6-[12-(Acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₂H₄₆O₅

Average Molecular Weight

510.7046

Monoisotopic Molecular Weight

510.334524582

IUPAC Name

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

Traditional Name

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

CAS Registry Number

112430-66-7

SMILES

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

InChI Identifier

InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+

InChI Key

JVABUELIHJXLKP-RGVLZGJSSA-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
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Medium-chain fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0007 g/L	ALOGPS
logP	7.26	ALOGPS
logP	6.31	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.22 m³·mol⁻¹	ChemAxon
Polarizability	59.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.491	31661259
DarkChem	[M-H]-	214.841	31661259
DeepCCS	[M-2H]-	251.687	30932474
DeepCCS	[M+Na]+	227.111	30932474
AllCCS	[M+H]+	225.5	32859911
AllCCS	[M+H-H2O]+	224.0	32859911
AllCCS	[M+NH4]+	226.9	32859911
AllCCS	[M+Na]+	227.3	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	233.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganodermic acid TQ	CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	5130.7	Standard polar	33892256
Ganodermic acid TQ	CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3545.1	Standard non polar	33892256
Ganodermic acid TQ	CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3947.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganodermic acid TQ,1TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C(C)(C)C(=O)CCC34C)C12C	3768.1	Semi standard non polar	33892256
Ganodermic acid TQ,1TMS,isomer #2	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O)C2(C)CC=C3C(=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3859.7	Semi standard non polar	33892256
Ganodermic acid TQ,2TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3701.3	Semi standard non polar	33892256
Ganodermic acid TQ,2TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3604.0	Standard non polar	33892256
Ganodermic acid TQ,1TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C(C)(C)C(=O)CCC34C)C12C	4020.6	Semi standard non polar	33892256
Ganodermic acid TQ,1TBDMS,isomer #2	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O)C2(C)CC=C3C(=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4108.1	Semi standard non polar	33892256
Ganodermic acid TQ,2TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4191.3	Semi standard non polar	33892256
Ganodermic acid TQ,2TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	3972.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid TQ GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-0011900000-20b464df758efffa7336	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganodermic acid TQ GC-MS (1 TMS) - 70eV, Positive	splash10-014i-2021960000-ca2a396d66689326ff2c	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 - Ganodermic acid TQ 10V, Positive-QTOF	splash10-03xu-0000930000-949a7d4a16507941188d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 20V, Positive-QTOF	splash10-0gbi-0000900000-17f1a27603c9e6a349d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 40V, Positive-QTOF	splash10-05fr-1221900000-30b0a443e0931e7e217e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 10V, Negative-QTOF	splash10-0aor-2000890000-897efab1604b4f352840	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 20V, Negative-QTOF	splash10-066r-2000910000-711360b0df7a56e361f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 40V, Negative-QTOF	splash10-05fu-5000900000-3e93494eaa6d4cb80836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 10V, Positive-QTOF	splash10-03dm-6103970000-13cccaa42981446517cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 20V, Positive-QTOF	splash10-000g-9101810000-30725415c7902642bf53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 40V, Positive-QTOF	splash10-05mo-9205300000-618883101f1624ab155e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 10V, Negative-QTOF	splash10-0a4i-2000290000-9c9c113751a1c1326616	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 20V, Negative-QTOF	splash10-0aor-9000700000-e715813e4d2f30730c93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganodermic acid TQ 40V, Negative-QTOF	splash10-052g-9000300000-f24e433345c53b56a2bb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017049

KNApSAcK ID

C00056478

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

131750880

PDB ID

Not Available

ChEBI ID

175890

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 Ganodermic acid TQ (HMDB0037893)

MOL for HMDB0037893 (Ganodermic acid TQ)

3D MOL for HMDB0037893 (Ganodermic acid TQ)

3D SDF for HMDB0037893 (Ganodermic acid TQ)

3D-SDF for HMDB0037893 (Ganodermic acid TQ)

PDB for HMDB0037893 (Ganodermic acid TQ)

3D PDB for HMDB0037893 (Ganodermic acid TQ)

SMILES for HMDB0037893 (Ganodermic acid TQ)

INCHI for HMDB0037893 (Ganodermic acid TQ)

Structure for HMDB0037893 (Ganodermic acid TQ)

3D Structure for HMDB0037893 (Ganodermic acid TQ)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra