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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:17:38 UTC

Update Date

2022-03-07 02:54:28 UTC

HMDB ID

HMDB0035331

Secondary Accession Numbers

HMDB35331

Metabolite Identification

Common Name

Ganoderic acid Md

Description

Sterebin A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sterebin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308232D          

 42 45  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
    9.1435    0.5136    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
    8.3314    0.3684    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
    7.7996    0.9991    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
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 30 25  2  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 33 16  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 34 17  1  0  0  0  0
 34 24  1  0  0  0  0
 35  9  1  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 31  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 41 22  1  0  0  0  0
 41 26  1  0  0  0  0
 42 23  1  0  0  0  0
 42 29  1  0  0  0  0
M  END

HMDB0035331
     RDKit          3D
Ganoderic acid Md
 96 99  0  0  0  0  0  0  0  0999 V2000
    2.0442   -4.5001    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.1966    1.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.4756    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.4633    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.7644   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.3794   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -1.3349   -2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.9897   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.0844   -2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3481   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    1.4339   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    2.5793   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417    2.5529   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    3.6044   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.3822    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -0.2542    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.0760    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.4944   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.6569   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.0837   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.1748   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -2.5885    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.2692    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.3666    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.3092    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.2901    2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.2657    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.6837   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    2.7196    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    3.5769    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678    4.6245    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460    3.5897    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0486    2.8109   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    4.5953    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -0.1108    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -0.9605    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -1.2720    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -1.4906   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.9135   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.4640   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    0.1606   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.6650   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -5.0440    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -4.5351    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -5.0022    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -3.1427   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -0.7835    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -2.0082    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -1.4575   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -1.8864   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.0429   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.7965   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.8249   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.0739   -3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.9474   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.1362   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3767   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    1.6203    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510    2.5383   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467    3.4060    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -1.1118    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.4929    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454   -0.7117    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    0.6224    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    2.1129    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2033    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -3.9717   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.7186   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.9324   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.4270    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -2.7755    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.4413    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.9675    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.6264    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -1.3967    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.5195    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.9175    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.9612    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.3336   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.8104   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    1.8124   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.8651    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    5.4748    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    4.9696    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    4.2247    3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139    5.0956    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9364   -2.2783    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163   -1.4140    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899   -0.5087    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.6458   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.1740   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -2.0050   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.1953   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.0077   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.2093   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3877   -2.0277 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 27 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 24 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19  3  1  0
 39 20  1  0
 15  5  1  0
 42 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 34 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
M  END


  Mrv0541 05061308232D          

 42 45  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
    9.1435    0.5136    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
    8.3314    0.3684    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
    7.7996    0.9991    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
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 30 25  2  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33  7  1  0  0  0  0
 33 16  1  0  0  0  0
 33 25  1  0  0  0  0
 33 28  1  0  0  0  0
 34  8  1  0  0  0  0
 34 17  1  0  0  0  0
 34 24  1  0  0  0  0
 35  9  1  0  0  0  0
 35 18  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 31  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 41 22  1  0  0  0  0
 41 26  1  0  0  0  0
 42 23  1  0  0  0  0
 42 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035331

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-

> <INCHI_KEY>
UBGHTOOEMRLEGM-JAIQZWGSSA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.7991

> <EXACT_MASS>
586.386954082

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
68.04746986060907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-(acetyloxy)-6-[5-(acetyloxy)-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>
6.40

> <JCHEM_LOGP>
5.884166580333332

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.562921927539204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151003230962079

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
162.42409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

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

$$$$

HMDB0035331
     RDKit          3D
Ganoderic acid Md
 96 99  0  0  0  0  0  0  0  0999 V2000
    2.0442   -4.5001    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.1966    1.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.4756    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.4633    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.7644   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.3794   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -1.3349   -2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.9897   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.0844   -2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3481   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    1.4339   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    2.5793   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417    2.5529   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    3.6044   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.3822    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -0.2542    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.0760    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.4944   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.6569   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.0837   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.1748   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -2.5885    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.2692    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.3666    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.3092    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.2901    2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.2657    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.6837   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    2.7196    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    3.5769    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678    4.6245    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460    3.5897    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0486    2.8109   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    4.5953    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -0.1108    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -0.9605    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -1.2720    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -1.4906   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.9135   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.4640   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    0.1606   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.6650   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -5.0440    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -4.5351    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -5.0022    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -3.1427   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -0.7835    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -2.0082    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -1.4575   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -1.8864   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.0429   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.7965   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.8249   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.0739   -3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.9474   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.1362   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3767   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    1.6203    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510    2.5383   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467    3.4060    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -1.1118    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.4929    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454   -0.7117    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    0.6224    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    2.1129    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2033    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -3.9717   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.7186   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.9324   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.4270    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -2.7755    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.4413    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.9675    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.6264    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -1.3967    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.5195    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.9175    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.9612    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.3336   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.8104   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    1.8124   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.8651    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    5.4748    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    4.9696    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    4.2247    3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139    5.0956    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9364   -2.2783    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163   -1.4140    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899   -0.5087    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.6458   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.1740   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -2.0050   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.1953   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.0077   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.2093   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3877   -2.0277 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 15 17  1  0
  6 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 27 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 24 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 19  3  1  0
 39 20  1  0
 15  5  1  0
 42 18  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 34 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  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      17.068   0.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.987   1.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.552   0.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.913  -6.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.763  -0.279   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.559   1.865   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.858  -8.205   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.343  -1.916   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   32                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10   40                                                            
CONECT   11   12   20                                                       
CONECT   12   11   26                                                       
CONECT   13   18   24                                                       
CONECT   14   17   25                                                       
CONECT   15   16   29                                                       
CONECT   16   15   33                                                       
CONECT   17   14   34                                                       
CONECT   18   13   35                                                       
CONECT   19   27   28                                                       
CONECT   20    1   11   31                                                  
CONECT   21    2   24   26                                                  
CONECT   22    3   36   41                                                  
CONECT   23    4   37   42                                                  
CONECT   24   13   21   34                                                  
CONECT   25   14   30   33                                                  
CONECT   26   12   21   41                                                  
CONECT   27   19   30   40                                                  
CONECT   28   19   32   33                                                  
CONECT   29   15   32   42                                                  
CONECT   30   25   27   35                                                  
CONECT   31   20   38   39                                                  
CONECT   32    5    6   28   29                                             
CONECT   33    7   16   25   28                                             
CONECT   34    8   17   24   35                                             
CONECT   35    9   18   30   34                                             
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   31                                                            
CONECT   39   31                                                            
CONECT   40   10   27                                                       
CONECT   41   22   26                                                       
CONECT   42   23   29                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0035331
HETATM    1  C1  UNL     1       2.044  -4.500   0.983  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.593  -3.197   1.111  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.939  -2.476   0.008  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.978  -1.463   0.561  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.719  -0.764  -0.531  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.744  -0.379  -1.615  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.923  -1.335  -2.807  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.027   0.990  -2.135  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.556   1.084  -2.271  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.062   1.348  -0.881  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.465   1.434  -0.800  1.00  0.00           O  
HETATM   12  C10 UNL     1       7.152   2.579  -0.448  1.00  0.00           C  
HETATM   13  C11 UNL     1       8.642   2.553  -0.397  1.00  0.00           C  
HETATM   14  O3  UNL     1       6.496   3.604  -0.184  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.464   0.382   0.081  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.589  -0.254   0.917  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.576   1.076   1.107  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.334  -0.494  -1.141  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.878  -1.657  -0.622  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.508  -2.084  -0.677  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.664  -3.175  -1.684  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.096  -2.589   0.623  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.028  -1.269   1.390  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.845  -0.367   0.424  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.175  -0.309   0.988  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.090   0.290   2.384  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.362   0.266   0.366  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.433   1.684  -0.032  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.274   2.720   0.921  1.00  0.00           C  
HETATM   30  C27 UNL     1      -5.197   3.577   1.261  1.00  0.00           C  
HETATM   31  C28 UNL     1      -4.868   4.624   2.293  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.546   3.590   0.735  1.00  0.00           C  
HETATM   33  O4  UNL     1      -7.049   2.811  -0.099  1.00  0.00           O  
HETATM   34  O5  UNL     1      -7.429   4.595   1.204  1.00  0.00           O  
HETATM   35  O6  UNL     1      -5.449  -0.111   1.243  1.00  0.00           O  
HETATM   36  C30 UNL     1      -6.448  -0.961   0.959  1.00  0.00           C  
HETATM   37  C31 UNL     1      -7.505  -1.272   1.932  1.00  0.00           C  
HETATM   38  O7  UNL     1      -6.467  -1.491  -0.164  1.00  0.00           O  
HETATM   39  C32 UNL     1      -1.491  -0.913  -0.882  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.600  -1.464  -1.731  1.00  0.00           C  
HETATM   41  C34 UNL     1      -0.879   0.161  -1.758  1.00  0.00           C  
HETATM   42  C35 UNL     1       0.439   0.665  -1.246  1.00  0.00           C  
HETATM   43  H1  UNL     1       1.732  -5.044   1.915  1.00  0.00           H  
HETATM   44  H2  UNL     1       3.169  -4.535   0.964  1.00  0.00           H  
HETATM   45  H3  UNL     1       1.659  -5.002   0.078  1.00  0.00           H  
HETATM   46  H4  UNL     1       2.472  -3.143  -0.715  1.00  0.00           H  
HETATM   47  H5  UNL     1       2.415  -0.784   1.203  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.709  -2.008   1.198  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.450  -1.457  -0.951  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.867  -1.886  -2.694  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.068  -2.043  -2.850  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.937  -0.796  -3.762  1.00  0.00           H  
HETATM   53  H11 UNL     1       2.717   1.825  -1.513  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.649   1.074  -3.195  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.841   1.947  -2.908  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.882   0.136  -2.697  1.00  0.00           H  
HETATM   57  H15 UNL     1       4.681   2.377  -0.605  1.00  0.00           H  
HETATM   58  H16 UNL     1       9.009   1.620   0.099  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.051   2.538  -1.422  1.00  0.00           H  
HETATM   60  H18 UNL     1       9.047   3.406   0.188  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.036  -1.112   0.360  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.315   0.493   1.244  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.145  -0.712   1.840  1.00  0.00           H  
HETATM   64  H22 UNL     1       3.678   0.622   2.113  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.011   2.113   1.211  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.545   1.203   0.788  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.071  -3.972  -1.353  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.631  -3.719  -1.643  1.00  0.00           H  
HETATM   69  H27 UNL     1      -0.314  -2.932  -2.706  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.643  -3.427   1.090  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.177  -2.775   0.427  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.521  -1.441   2.335  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.016  -0.967   1.417  1.00  0.00           H  
HETATM   74  H32 UNL     1      -1.340   0.626   0.586  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.467  -1.397   1.185  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.100  -0.520   3.138  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.975   0.918   2.639  1.00  0.00           H  
HETATM   78  H36 UNL     1      -2.216   0.961   2.492  1.00  0.00           H  
HETATM   79  H37 UNL     1      -4.618  -0.334  -0.534  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.543   1.810  -0.767  1.00  0.00           H  
HETATM   81  H39 UNL     1      -5.281   1.812  -0.714  1.00  0.00           H  
HETATM   82  H40 UNL     1      -3.317   2.865   1.446  1.00  0.00           H  
HETATM   83  H41 UNL     1      -4.415   5.475   1.768  1.00  0.00           H  
HETATM   84  H42 UNL     1      -5.799   4.970   2.782  1.00  0.00           H  
HETATM   85  H43 UNL     1      -4.194   4.225   3.071  1.00  0.00           H  
HETATM   86  H44 UNL     1      -8.014   5.096   0.526  1.00  0.00           H  
HETATM   87  H45 UNL     1      -7.936  -2.278   1.697  1.00  0.00           H  
HETATM   88  H46 UNL     1      -7.016  -1.414   2.940  1.00  0.00           H  
HETATM   89  H47 UNL     1      -8.290  -0.509   2.010  1.00  0.00           H  
HETATM   90  H48 UNL     1      -3.114  -0.646  -2.325  1.00  0.00           H  
HETATM   91  H49 UNL     1      -3.264  -2.174  -1.262  1.00  0.00           H  
HETATM   92  H50 UNL     1      -2.096  -2.005  -2.590  1.00  0.00           H  
HETATM   93  H51 UNL     1      -0.723  -0.195  -2.796  1.00  0.00           H  
HETATM   94  H52 UNL     1      -1.579   1.008  -1.798  1.00  0.00           H  
HETATM   95  H53 UNL     1       0.397   1.209  -0.308  1.00  0.00           H  
HETATM   96  H54 UNL     1       0.800   1.388  -2.028  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4   19   46
CONECT    4    5   47   48
CONECT    5    6   15   49
CONECT    6    7    8   18
CONECT    7   50   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   15   57
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   15   16   17
CONECT   16   61   62   63
CONECT   17   64   65   66
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   21   22   39
CONECT   21   67   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   39   74
CONECT   25   26   27   75
CONECT   26   76   77   78
CONECT   27   28   35   79
CONECT   28   29   80   81
CONECT   29   30   30   82
CONECT   30   31   32
CONECT   31   83   84   85
CONECT   32   33   33   34
CONECT   34   86
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   87   88   89
CONECT   39   40   41
CONECT   40   90   91   92
CONECT   41   42   93   94
CONECT   42   95   96
END

HMDB0035331
     RDKit          3D
Ganoderic acid Md
 96 99  0  0  0  0  0  0  0  0999 V2000
    2.0442   -4.5001    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -3.1966    1.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -2.4756    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.4633    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.7644   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -0.3794   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -1.3349   -2.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.9897   -2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.0844   -2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3481   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    1.4339   -0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519    2.5793   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417    2.5529   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955    3.6044   -0.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.3822    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -0.2542    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.0760    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.4944   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.6569   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -2.0837   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -3.1748   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -2.5885    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -1.2692    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.3666    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.3092    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    0.2901    2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.2657    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.6837   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736    2.7196    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969    3.5769    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678    4.6245    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460    3.5897    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0486    2.8109   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    4.5953    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -0.1108    1.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -0.9605    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5048   -1.2720    1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -1.4906   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -0.9135   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.4640   -1.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    0.1606   -1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.6650   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -5.0440    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -4.5351    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -5.0022    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -3.1427   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -0.7835    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -2.0082    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496   -1.4575   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -1.8864   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -2.0429   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.7965   -3.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    1.8249   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.0739   -3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.9474   -2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    0.1362   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3767   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    1.6203    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510    2.5383   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0467    3.4060    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -1.1118    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.4929    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1454   -0.7117    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    0.6224    2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    2.1129    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.2033    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -3.9717   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.7186   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -2.9324   -2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.4270    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766   -2.7755    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206   -1.4413    2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -0.9675    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    0.6264    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -1.3967    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.5195    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.9175    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.9612    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -0.3336   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    1.8104   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808    1.8124   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171    2.8651    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    5.4748    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7989    4.9696    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    4.2247    3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0139    5.0956    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9364   -2.2783    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0163   -1.4140    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899   -0.5087    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -0.6458   -2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -2.1740   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960   -2.0050   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -0.1953   -2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.0077   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    1.2093   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.3877   -2.0277 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
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  9 10  1  0
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 42 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a,7b,8a-Trihydroxy-14,15-dinor-11-labden-13-one	HMDB
3a,22-Diacetoxy-7a-methoxylanosta-8,24E-dien-26-Oic acid	HMDB
5-(Acetyloxy)-6-[5-(acetyloxy)-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
Ganoderate MD	Generator

Chemical Formula

C₃₅H₅₄O₇

Average Molecular Weight

586.7991

Monoisotopic Molecular Weight

586.386954082

IUPAC Name

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

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11-

InChI Key

UBGHTOOEMRLEGM-JAIQZWGSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Megastigmane sesquiterpenoid
Sesquiterpenoid
Cyclitol or derivatives
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035331)
Cell membrane (HMDB: HMDB0035331)

Cellular substructure

Extracellular (HMDB: HMDB0035331)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035331)

Source

Endogenous

Endogenous (HMDB: HMDB0035331)

Plant

Plant (HMDB: HMDB0035331)

Animal

Animal (HMDB: HMDB0035331)

Exogenous

Food

Food (HMDB: HMDB0035331)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035331)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035331)

Cellular process

Cell signaling (HMDB: HMDB0035331)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035331)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035331)

Nutrient

Nutrient (HMDB: HMDB0035331)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035331)

Emulsifier (HMDB: HMDB0035331)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00044 g/L	ALOGPS
logP	6.4	ALOGPS
logP	5.88	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.42 m³·mol⁻¹	ChemAxon
Polarizability	68.05 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]+	234.709	31661259
DarkChem	[M-H]-	228.503	31661259
DeepCCS	[M+H]+	232.834	30932474
DeepCCS	[M-H]-	230.637	30932474
DeepCCS	[M-2H]-	263.877	30932474
DeepCCS	[M+Na]+	238.747	30932474
AllCCS	[M+H]+	240.4	32859911
AllCCS	[M+H-H2O]+	239.3	32859911
AllCCS	[M+NH4]+	241.4	32859911
AllCCS	[M+Na]+	241.7	32859911
AllCCS	[M-H]-	234.9	32859911
AllCCS	[M+Na-2H]-	238.8	32859911
AllCCS	[M+HCOO]-	243.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Md	COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O	4877.7	Standard polar	33892256
Ganoderic acid Md	COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O	3754.9	Standard non polar	33892256
Ganoderic acid Md	COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O	4053.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Md,1TMS,isomer #1	COC1CC2C(C)(CCC(OC(C)=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	3911.7	Semi standard non polar	33892256
Ganoderic acid Md,1TBDMS,isomer #1	COC1CC2C(C)(CCC(OC(C)=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	4160.5	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 Md GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bi-2003490000-68c67f274054ed71e89f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Md GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2004289000-77b75ae104dc0b55c177	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Md GC-MS ("Ganoderic acid Md,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Md GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 10V, Positive-QTOF	splash10-002s-0000190000-c5ee9fb1ba5207a44a04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 20V, Positive-QTOF	splash10-01u1-0000590000-7215121e975f3c74cb4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 40V, Positive-QTOF	splash10-000t-0000930000-aa044bdb748c6a7eb4bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 10V, Negative-QTOF	splash10-000f-1000090000-9483be6c869f1ef9c0be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 20V, Negative-QTOF	splash10-002f-2000290000-1a905931a72c49416ddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 40V, Negative-QTOF	splash10-0a6v-7000790000-f35781dd3974b22ed285	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 10V, Positive-QTOF	splash10-014r-0501920000-94c6c7d0820183f9081f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 20V, Positive-QTOF	splash10-0as1-0501930000-f196c18e6fc3ea516e9a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 40V, Positive-QTOF	splash10-0gvn-5904100000-5eced82b9cda21026f8b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 10V, Negative-QTOF	splash10-0a4i-9000000000-6791bfcd5bb33333bbf3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 20V, Negative-QTOF	splash10-0a4i-9000250000-0518d10c2c24f4f18174	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Md 40V, Negative-QTOF	splash10-0a4l-9300110000-1dcf10e5bc6bcc9e86b6	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

FDB014009

KNApSAcK ID

C00023382

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

131751709

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ganoderic acid Md (HMDB0035331)

MOL for HMDB0035331 (Ganoderic acid Md)

3D MOL for HMDB0035331 (Ganoderic acid Md)

3D SDF for HMDB0035331 (Ganoderic acid Md)

3D-SDF for HMDB0035331 (Ganoderic acid Md)

PDB for HMDB0035331 (Ganoderic acid Md)

3D PDB for HMDB0035331 (Ganoderic acid Md)

SMILES for HMDB0035331 (Ganoderic acid Md)

INCHI for HMDB0035331 (Ganoderic acid Md)

Structure for HMDB0035331 (Ganoderic acid Md)

3D Structure for HMDB0035331 (Ganoderic acid Md)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra