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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:19:41 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035354

Secondary Accession Numbers

HMDB35354

Metabolite Identification

Common Name

Ganoderic acid Mj

Description

Ganoderic acid Mj, also known as ganoderate MJ, 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 Ganoderic acid Mj.

Structure

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


  Mrv0541 05061308242D          

 39 42  0  0  0  0            999 V2000
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 28 23  2  0  0  0  0
 28 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31  6  1  0  0  0  0
 31 15  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
 32  7  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 21  2  0  0  0  0
 35 27  1  0  0  0  0
 36 29  2  0  0  0  0
 37 29  1  0  0  0  0
 38  9  1  0  0  0  0
 38 25  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  1  0  0  0  0
M  END

HMDB0035354
     RDKit          3D
Ganoderic acid Mj
 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.1272    2.4615   -2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.3291   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.5770   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.4177    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.1667   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.0136   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -1.9618   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.8026    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.6563    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -0.2630    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -0.1937    2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    0.1122    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    1.5324    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.7549   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.6853   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.4883   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.7265   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.2464   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.3405   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.2726   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.3694   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.2478    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.1439    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.1476    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -1.1108   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    0.1771   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.3921   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    1.8420   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -0.5384   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -0.1013   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -1.8519   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -0.7650    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.6305    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -1.2050    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -2.8139    2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.0202    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.9423    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.2360    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.7561    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    2.2519   -4.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    3.2860   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.8075   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.5849   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.2270    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    2.3130    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    0.3175   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -2.8809   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.3121   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.4576   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.5626    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -2.8937    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -2.4032    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684   -1.9299    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    0.4103    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976   -0.1882    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617    1.4418    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.1085    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    2.0282   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231   -0.2765   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233   -1.7929   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -0.6733   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.5377   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    2.6565   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    2.6780    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -0.6264   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.0941   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.2623   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3112   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -1.4903   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.6322    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    1.4804    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.1407    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9188    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7030   -1.8773   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -1.5142   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.0559   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3378    2.5315   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506    1.9205   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4256   -1.5780    4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.0861    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.4460    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    1.9488    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.0741    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.1131    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -2.0517    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -2.2555   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -2.5656    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 16  3  1  0
 36 17  1  0
 12  5  1  0
 39 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
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 11 55  1  0
 13 56  1  0
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 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
M  END


  Mrv0541 05061308242D          

 39 42  0  0  0  0            999 V2000
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 26 18  1  0  0  0  0
 27 14  1  0  0  0  0
 28 23  2  0  0  0  0
 28 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31  6  1  0  0  0  0
 31 15  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
 32  7  1  0  0  0  0
 32 16  1  0  0  0  0
 32 22  1  0  0  0  0
 33  8  1  0  0  0  0
 33 17  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  1  0  0  0  0
 34 21  2  0  0  0  0
 35 27  1  0  0  0  0
 36 29  2  0  0  0  0
 37 29  1  0  0  0  0
 38  9  1  0  0  0  0
 38 25  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035354

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10-

> <INCHI_KEY>
HOOKULHKMWTXDO-GRSHGNNSSA-N

> <FORMULA>
C33H52O6

> <MOLECULAR_WEIGHT>
544.7624

> <EXACT_MASS>
544.376389396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
63.62637488058914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
5.443041169999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55372926212119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562923780483487

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068043052329598

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
153.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035354
     RDKit          3D
Ganoderic acid Mj
 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.1272    2.4615   -2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.3291   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.5770   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.4177    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.1667   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.0136   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -1.9618   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.8026    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.6563    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -0.2630    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -0.1937    2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    0.1122    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    1.5324    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.7549   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.6853   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.4883   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.7265   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.2464   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.3405   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.2726   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.3694   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.2478    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.1439    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.1476    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -1.1108   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    0.1771   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.3921   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    1.8420   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -0.5384   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -0.1013   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -1.8519   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -0.7650    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.6305    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -1.2050    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -2.8139    2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.0202    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.9423    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.2360    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.7561    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    2.2519   -4.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    3.2860   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.8075   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.5849   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.2270    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    2.3130    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    0.3175   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -2.8809   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.3121   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.4576   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.5626    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -2.8937    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -2.4032    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684   -1.9299    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    0.4103    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976   -0.1882    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617    1.4418    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.1085    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    2.0282   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231   -0.2765   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233   -1.7929   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -0.6733   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.5377   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    2.6565   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    2.6780    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -0.6264   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.0941   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.2623   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3112   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -1.4903   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.6322    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    1.4804    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.1407    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9188    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -2.2337    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.8773   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -1.5142   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.0559   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    2.0399   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    2.5315   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506    1.9205   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318   -2.5910   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -1.4462    3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.5780    4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.0861    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.4460    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    1.9488    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.0741    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.1131    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -2.0517    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -2.2555   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -2.5656    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 16  3  1  0
 36 17  1  0
 12  5  1  0
 39 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  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      -3.018  -5.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.128  -2.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.987   1.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.913  -6.990   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.763  -0.279   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.858  -8.205   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.343  -1.916   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   30                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   38                                                            
CONECT   10   11   19                                                       
CONECT   11   10   24                                                       
CONECT   12   17   22                                                       
CONECT   13   16   23                                                       
CONECT   14   15   27                                                       
CONECT   15   14   31                                                       
CONECT   16   13   32                                                       
CONECT   17   12   33                                                       
CONECT   18   25   26                                                       
CONECT   19    1   10   29                                                  
CONECT   20    2   22   24                                                  
CONECT   21    3   34   39                                                  
CONECT   22   12   20   32                                                  
CONECT   23   13   28   31                                                  
CONECT   24   11   20   39                                                  
CONECT   25   18   28   38                                                  
CONECT   26   18   30   31                                                  
CONECT   27   14   30   35                                                  
CONECT   28   23   25   33                                                  
CONECT   29   19   36   37                                                  
CONECT   30    4    5   26   27                                             
CONECT   31    6   15   23   26                                             
CONECT   32    7   16   22   33                                             
CONECT   33    8   17   28   32                                             
CONECT   34   21                                                            
CONECT   35   27                                                            
CONECT   36   29                                                            
CONECT   37   29                                                            
CONECT   38    9   25                                                       
CONECT   39   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0035354
HETATM    1  C1  UNL     1      -3.127   2.461  -2.989  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.159   1.329  -2.203  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.612   1.577  -0.960  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.770   1.418   0.049  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.500   0.167  -0.412  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.627  -1.014  -0.221  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.869  -1.962  -1.405  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.856  -1.803   1.027  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.178  -1.656   1.681  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.732  -0.263   1.640  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.924  -0.194   2.323  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.856   0.112   0.179  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.438   1.532   0.159  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.833  -0.755  -0.564  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.176  -0.685  -0.265  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.657   0.488  -0.591  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.198   0.727  -0.595  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.003   2.246  -0.484  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.466   0.341  -1.874  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.948   0.273  -1.451  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.877  -0.369  -0.113  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.054  -0.248   0.774  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.493   1.144   1.115  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.213  -1.148   0.553  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.907  -1.111  -0.762  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.455   0.177  -1.135  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.735   0.392  -1.335  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.086   1.842  -1.725  1.00  0.00           C  
HETATM   29  C27 UNL     1       7.817  -0.538  -1.231  1.00  0.00           C  
HETATM   30  O3  UNL     1       8.989  -0.101  -1.475  1.00  0.00           O  
HETATM   31  O4  UNL     1       7.753  -1.852  -0.899  1.00  0.00           O  
HETATM   32  O5  UNL     1       5.198  -0.765   1.534  1.00  0.00           O  
HETATM   33  C28 UNL     1       5.672  -1.630   2.485  1.00  0.00           C  
HETATM   34  C29 UNL     1       6.696  -1.205   3.493  1.00  0.00           C  
HETATM   35  O6  UNL     1       5.212  -2.814   2.482  1.00  0.00           O  
HETATM   36  C30 UNL     1       0.553   0.020   0.498  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.644   0.942   1.673  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.118  -1.236   1.005  1.00  0.00           C  
HETATM   39  C33 UNL     1      -1.192  -1.756   0.087  1.00  0.00           C  
HETATM   40  H1  UNL     1      -3.580   2.252  -4.002  1.00  0.00           H  
HETATM   41  H2  UNL     1      -3.727   3.286  -2.534  1.00  0.00           H  
HETATM   42  H3  UNL     1      -2.098   2.807  -3.087  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.243   2.585  -0.793  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.285   1.227   1.022  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.391   2.313   0.041  1.00  0.00           H  
HETATM   46  H7  UNL     1      -4.641   0.317  -1.525  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.419  -2.881  -1.063  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.943  -2.312  -1.860  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.456  -1.458  -2.204  1.00  0.00           H  
HETATM   50  H11 UNL     1      -3.070  -1.563   1.790  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.712  -2.894   0.811  1.00  0.00           H  
HETATM   52  H13 UNL     1      -5.928  -2.403   1.290  1.00  0.00           H  
HETATM   53  H14 UNL     1      -5.068  -1.930   2.765  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.968   0.410   2.078  1.00  0.00           H  
HETATM   55  H16 UNL     1      -6.698  -0.188   3.301  1.00  0.00           H  
HETATM   56  H17 UNL     1      -7.562   1.442   0.192  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.157   2.108   1.041  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.223   2.028  -0.808  1.00  0.00           H  
HETATM   59  H20 UNL     1      -7.023  -0.277  -1.542  1.00  0.00           H  
HETATM   60  H21 UNL     1      -6.523  -1.793  -0.685  1.00  0.00           H  
HETATM   61  H22 UNL     1      -7.810  -0.673  -0.005  1.00  0.00           H  
HETATM   62  H23 UNL     1       1.055   2.538  -0.434  1.00  0.00           H  
HETATM   63  H24 UNL     1      -0.344   2.657  -1.482  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.533   2.678   0.360  1.00  0.00           H  
HETATM   65  H26 UNL     1       0.196  -0.626  -2.286  1.00  0.00           H  
HETATM   66  H27 UNL     1       0.371   1.094  -2.678  1.00  0.00           H  
HETATM   67  H28 UNL     1       2.450  -0.262  -2.248  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.329   1.311  -1.440  1.00  0.00           H  
HETATM   69  H30 UNL     1       1.810  -1.490  -0.350  1.00  0.00           H  
HETATM   70  H31 UNL     1       2.666  -0.632   1.819  1.00  0.00           H  
HETATM   71  H32 UNL     1       3.226   1.480   2.141  1.00  0.00           H  
HETATM   72  H33 UNL     1       4.626   1.141   1.099  1.00  0.00           H  
HETATM   73  H34 UNL     1       3.194   1.919   0.414  1.00  0.00           H  
HETATM   74  H35 UNL     1       3.944  -2.234   0.731  1.00  0.00           H  
HETATM   75  H36 UNL     1       5.703  -1.877  -0.718  1.00  0.00           H  
HETATM   76  H37 UNL     1       4.237  -1.514  -1.592  1.00  0.00           H  
HETATM   77  H38 UNL     1       4.776   1.056  -1.273  1.00  0.00           H  
HETATM   78  H39 UNL     1       8.034   2.040  -1.198  1.00  0.00           H  
HETATM   79  H40 UNL     1       6.338   2.532  -1.287  1.00  0.00           H  
HETATM   80  H41 UNL     1       7.151   1.920  -2.820  1.00  0.00           H  
HETATM   81  H42 UNL     1       8.332  -2.591  -1.272  1.00  0.00           H  
HETATM   82  H43 UNL     1       7.721  -1.446   3.177  1.00  0.00           H  
HETATM   83  H44 UNL     1       6.426  -1.578   4.483  1.00  0.00           H  
HETATM   84  H45 UNL     1       6.621  -0.086   3.546  1.00  0.00           H  
HETATM   85  H46 UNL     1       1.116   0.446   2.573  1.00  0.00           H  
HETATM   86  H47 UNL     1       0.997   1.949   1.485  1.00  0.00           H  
HETATM   87  H48 UNL     1      -0.428   1.074   2.023  1.00  0.00           H  
HETATM   88  H49 UNL     1      -0.580  -1.113   2.006  1.00  0.00           H  
HETATM   89  H50 UNL     1       0.632  -2.052   1.115  1.00  0.00           H  
HETATM   90  H51 UNL     1      -0.779  -2.256  -0.825  1.00  0.00           H  
HETATM   91  H52 UNL     1      -1.712  -2.566   0.644  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4   16   43
CONECT    4    5   44   45
CONECT    5    6   12   46
CONECT    6    7    8   15
CONECT    7   47   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   12   54
CONECT   11   55
CONECT   12   13   14
CONECT   13   56   57   58
CONECT   14   59   60   61
CONECT   15   16   16   39
CONECT   16   17
CONECT   17   18   19   36
CONECT   18   62   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   36   69
CONECT   22   23   24   70
CONECT   23   71   72   73
CONECT   24   25   32   74
CONECT   25   26   75   76
CONECT   26   27   27   77
CONECT   27   28   29
CONECT   28   78   79   80
CONECT   29   30   30   31
CONECT   31   81
CONECT   32   33
CONECT   33   34   35   35
CONECT   34   82   83   84
CONECT   36   37   38
CONECT   37   85   86   87
CONECT   38   39   88   89
CONECT   39   90   91
END

HMDB0035354
     RDKit          3D
Ganoderic acid Mj
 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.1272    2.4615   -2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.3291   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.5770   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701    1.4177    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997    0.1667   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -1.0136   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -1.9618   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.8026    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.6563    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -0.2630    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245   -0.1937    2.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8557    0.1122    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4379    1.5324    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.7549   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.6853   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    0.4883   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    0.7265   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.2464   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    0.3405   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.2726   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.3694   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.2478    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.1439    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.1476    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -1.1108   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    0.1771   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    0.3921   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    1.8420   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -0.5384   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887   -0.1013   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -1.8519   -0.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -0.7650    1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -1.6305    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -1.2050    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -2.8139    2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.0202    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443    0.9423    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.2360    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -1.7561    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    2.2519   -4.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    3.2860   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    2.8075   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.5849   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.2270    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    2.3130    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413    0.3175   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -2.8809   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.3121   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -1.4576   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.5626    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -2.8937    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280   -2.4032    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684   -1.9299    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    0.4103    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976   -0.1882    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5617    1.4418    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.1085    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    2.0282   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231   -0.2765   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233   -1.7929   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -0.6733   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    2.5377   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    2.6565   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    2.6780    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -0.6264   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.0941   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.2623   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3112   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -1.4903   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.6322    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    1.4804    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.1407    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9188    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -2.2337    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.8773   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -1.5142   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.0559   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0342    2.0399   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378    2.5315   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506    1.9205   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318   -2.5910   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7212   -1.4462    3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.5780    4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.0861    3.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.4460    2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    1.9488    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.0741    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.1131    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -2.0517    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -2.2555   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -2.5656    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 21 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 16  3  1  0
 36 17  1  0
 12  5  1  0
 39 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
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 13 56  1  0
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 13 58  1  0
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 18 62  1  0
 18 63  1  0
 18 64  1  0
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 20 68  1  0
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 28 79  1  0
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 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate MJ	Generator
22-Acetoxy-3a-hydroxy-7a-methoxylanosta-8,24E-dien-26-Oic acid	HMDB
5-(Acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₃H₅₂O₆

Average Molecular Weight

544.7624

Monoisotopic Molecular Weight

544.376389396

IUPAC Name

(2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

110024-15-2

SMILES

COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2

InChI Identifier

InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10-

InChI Key

HOOKULHKMWTXDO-GRSHGNNSSA-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxysteroid
Hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035354)

Source

Endogenous

Endogenous (HMDB: HMDB0035354)

Plant

Plant (HMDB: HMDB0035354)

Animal

Animal (HMDB: HMDB0035354)

Exogenous

Food

Food (HMDB: HMDB0035354)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035354)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035354)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035354)

Lipid metabolism pathway (HMDB: HMDB0035354)

Cellular process

Cell signaling (HMDB: HMDB0035354)

Biochemical process

Lipid transport (HMDB: HMDB0035354)

Role

Biological role

Energy source (HMDB: HMDB0035354)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035354)

Physical Properties

State

Solid

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	0.0011 g/L	ALOGPS
logP	6.07	ALOGPS
logP	5.44	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.27 m³·mol⁻¹	ChemAxon
Polarizability	63.63 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]+	225.413	31661259
DarkChem	[M-H]-	219.089	31661259
DeepCCS	[M+H]+	228.151	30932474
DeepCCS	[M-H]-	225.756	30932474
DeepCCS	[M-2H]-	258.641	30932474
DeepCCS	[M+Na]+	234.064	30932474
AllCCS	[M+H]+	231.2	32859911
AllCCS	[M+H-H2O]+	229.9	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.7	32859911
AllCCS	[M-H]-	228.4	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	235.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.06 minutes	32390414
Predicted by Siyang on May 30, 2022	20.4268 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3566.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	287.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	264.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	860.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	857.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	127.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1685.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	702.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1887.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	592.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	168.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	455.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mj	COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2	4362.3	Standard polar	33892256
Ganoderic acid Mj	COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2	3592.5	Standard non polar	33892256
Ganoderic acid Mj	COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2	4022.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mj,1TMS,isomer #1	COC1CC2C(C)(CCC(O[Si](C)(C)C)C2(C)C)C2=C1C1(C)CCC(C(C)C(C/C=C(/C)C(=O)O)OC(C)=O)C1(C)CC2	4015.1	Semi standard non polar	33892256
Ganoderic acid Mj,1TMS,isomer #2	COC1CC2C(C)(CCC(O)C2(C)C)C2=C1C1(C)CCC(C(C)C(C/C=C(/C)C(=O)O[Si](C)(C)C)OC(C)=O)C1(C)CC2	3929.0	Semi standard non polar	33892256
Ganoderic acid Mj,2TMS,isomer #1	COC1CC2C(C)(CCC(O[Si](C)(C)C)C2(C)C)C2=C1C1(C)CCC(C(C)C(C/C=C(/C)C(=O)O[Si](C)(C)C)OC(C)=O)C1(C)CC2	3868.5	Semi standard non polar	33892256
Ganoderic acid Mj,1TBDMS,isomer #1	COC1CC2C(C)(CCC(O[Si](C)(C)C(C)(C)C)C2(C)C)C2=C1C1(C)CCC(C(C)C(C/C=C(/C)C(=O)O)OC(C)=O)C1(C)CC2	4260.0	Semi standard non polar	33892256
Ganoderic acid Mj,1TBDMS,isomer #2	COC1CC2C(C)(CCC(O)C2(C)C)C2=C1C1(C)CCC(C(C)C(C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)OC(C)=O)C1(C)CC2	4160.2	Semi standard non polar	33892256
Ganoderic acid Mj,2TBDMS,isomer #1	COC1CC2C(C)(CCC(O[Si](C)(C)C(C)(C)C)C2(C)C)C2=C1C1(C)CCC(C(C)C(C/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)OC(C)=O)C1(C)CC2	4339.8	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 Mj GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ov-4006690000-c517fcc67bb4ddc23348	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2100319000-6b4210bd62887dab6179	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS ("Ganoderic acid Mj,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mj GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	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 Mj 10V, Positive-QTOF	splash10-002b-0000690000-5c2d5fc4f50375e2acdc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 20V, Positive-QTOF	splash10-002s-0000920000-aea6f2c0fa188dce6b05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 40V, Positive-QTOF	splash10-0a4r-1001900000-f5bcc102fe5444864e71	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 10V, Negative-QTOF	splash10-0006-1000390000-40f10f31d9fe622d37f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 20V, Negative-QTOF	splash10-0kcu-3000950000-43c371af4ced910608b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 40V, Negative-QTOF	splash10-0a4r-6001910000-27b45816a5f9d10fbb66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 10V, Negative-QTOF	splash10-0a4l-9000450000-a6c3f6cdf84673b30fe5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 20V, Negative-QTOF	splash10-0a4i-9000760000-ecc295f7b6308a1ed67d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 40V, Negative-QTOF	splash10-0a4i-9500210000-d31c6ab379ac60db62bb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 10V, Positive-QTOF	splash10-000i-0901500000-16537bde3ffcef5422d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 20V, Positive-QTOF	splash10-014r-0503910000-4cdaca54d0c4fa169e04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mj 40V, Positive-QTOF	splash10-0002-3907000000-b07f639a14b81b42508d	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

FDB014026

KNApSAcK ID

Not Available

Chemspider ID

74886420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751722

PDB ID

Not Available

ChEBI ID

175999

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849391

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 Mj (HMDB0035354)

MOL for HMDB0035354 (Ganoderic acid Mj)

3D MOL for HMDB0035354 (Ganoderic acid Mj)

3D SDF for HMDB0035354 (Ganoderic acid Mj)

3D-SDF for HMDB0035354 (Ganoderic acid Mj)

PDB for HMDB0035354 (Ganoderic acid Mj)

3D PDB for HMDB0035354 (Ganoderic acid Mj)

SMILES for HMDB0035354 (Ganoderic acid Mj)

INCHI for HMDB0035354 (Ganoderic acid Mj)

Structure for HMDB0035354 (Ganoderic acid Mj)

3D Structure for HMDB0035354 (Ganoderic acid Mj)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra