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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:02:38 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035983

Secondary Accession Numbers

HMDB35983

Metabolite Identification

Common Name

Ganoderal A

Description

Ganoderal A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderal 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 02241210332D          

 32 35  0  0  0  0            999 V2000
   -2.1243   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0035983
     RDKit          3D
Ganoderal A
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.7005    2.3630    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.2179   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127    0.4838   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1355    0.8065    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    0.8511   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.4961   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.6345   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.0198    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -0.8823    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.9143    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -1.4854    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.4035    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.4908    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -2.8686    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.1307    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.7634    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -1.4638    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.5555   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -0.1226   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8289   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -0.4905    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.3251   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.8822    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    2.1711   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    1.4974   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.5867   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.3576    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0480   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    0.3481   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.3885   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.4160   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.9230    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    2.1360    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    2.5898    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220    3.2692   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -0.3443   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    0.0093   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    2.4698   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    1.8206   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.1501   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.3559   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.7620    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.3035   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -0.3908    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.7970    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -1.7871   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.8113    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.5181    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.4560    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.2614    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -3.3776   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.9037   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -3.4897    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -2.5731    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -2.4316    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.0325    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.1620   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -1.0556   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.1503   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.7578   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.1072    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -0.2698    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812   -1.5864    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    2.4561   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    3.1259   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8964   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.3410   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.5437    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.8078    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.3375    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.1390   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.3725   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.1290   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    1.3113    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.6704   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    0.9933    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 10  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END


  Mrv0541 02241210332D          

 32 35  0  0  0  0            999 V2000
   -2.1243   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035983

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+

> <INCHI_KEY>
RHNFCIPJKSUUES-AWQFTUOYSA-N

> <FORMULA>
C30H44O2

> <MOLECULAR_WEIGHT>
436.6692

> <EXACT_MASS>
436.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.99642994476717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enal

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
6.9413549166666675

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.635198846136834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145505095388316

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
135.63079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035983
     RDKit          3D
Ganoderal A
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.7005    2.3630    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.2179   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127    0.4838   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1355    0.8065    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    0.8511   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.4961   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.6345   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.0198    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -0.8823    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.9143    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -1.4854    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.4035    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.4908    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -2.8686    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.1307    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.7634    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -1.4638    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.5555   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -0.1226   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8289   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -0.4905    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.3251   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.8822    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    2.1711   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    1.4974   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.5867   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.3576    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0480   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    0.3481   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.3885   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.4160   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.9230    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    2.1360    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    2.5898    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220    3.2692   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -0.3443   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    0.0093   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    2.4698   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    1.8206   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.1501   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.3559   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.7620    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.3035   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -0.3908    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.7970    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -1.7871   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.8113    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.5181    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.4560    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.2614    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -3.3776   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.9037   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -3.4897    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -2.5731    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -2.4316    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.0325    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.1620   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -1.0556   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.1503   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.7578   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.1072    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -0.2698    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812   -1.5864    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    2.4561   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    3.1259   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8964   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.3410   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.5437    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.8078    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.3375    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.1390   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.3725   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.1290   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    1.3113    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.6704   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    0.9933    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 10  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.965  -4.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.633  -5.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.298  -4.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.298  -3.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.633  -2.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.633  -0.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.298   0.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.055  -0.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.217   0.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.508   1.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.989   2.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.493   3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.973   4.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.949   5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.483   5.063   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.963   6.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.972   2.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   1.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.516  -0.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.420  -1.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.516  -2.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.055  -2.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.202  -3.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.965  -1.502   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.965  -3.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.293  -2.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.620  -3.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.620  -4.585   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.963  -5.356   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.294  -6.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.293  -5.356   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.312  -6.527   0.000  0.00  0.00           C+0
CONECT    1    2   25   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   22                                             
CONECT    9    8                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    1    5   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0035983
HETATM    1  C1  UNL     1      -6.700   2.363   0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.957   1.218  -0.568  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.213   0.484  -0.559  1.00  0.00           C  
HETATM    4  O1  UNL     1      -9.136   0.807   0.234  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.019   0.851  -1.408  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.699   1.496  -1.533  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.514   0.635  -1.285  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.369   0.020   0.052  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.581  -0.882   0.373  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.186  -0.914   0.124  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.109  -1.485   1.553  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.623  -1.404   1.943  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.004  -1.491   0.592  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.300  -2.869   0.052  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.411  -1.131   0.480  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.357  -1.763   1.155  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.800  -1.464   1.097  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.125  -0.556  -0.083  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.556  -0.123  -0.072  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.346  -0.829  -1.182  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.260  -0.490   1.225  1.00  0.00           C  
HETATM   22  C21 UNL     1       5.736   1.325  -0.284  1.00  0.00           C  
HETATM   23  O2  UNL     1       6.719   1.882   0.190  1.00  0.00           O  
HETATM   24  C22 UNL     1       4.793   2.171  -1.046  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.455   1.497  -1.280  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.129   0.587  -0.150  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.095   1.358   1.155  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.802  -0.048  -0.414  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.997   0.348  -1.409  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.316  -0.389  -1.534  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.851  -0.416  -0.129  1.00  0.00           C  
HETATM   32  C30 UNL     1      -0.626   0.923   0.491  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.814   2.136   0.977  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.595   2.590   0.954  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.422   3.269  -0.254  1.00  0.00           H  
HETATM   36  H4  UNL     1      -8.389  -0.344  -1.218  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.223   0.009  -2.079  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.657   2.470  -0.985  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.644   1.821  -2.618  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.462  -0.150  -2.057  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.628   1.356  -1.374  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.373   0.762   0.876  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.035  -1.304  -0.527  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.277  -0.391   1.081  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.236  -1.797   0.952  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.468  -1.787  -0.530  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.629  -0.811   2.270  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.447  -2.518   1.597  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.360  -0.456   2.420  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.368  -2.261   2.606  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.708  -3.378  -0.015  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.829  -2.904  -0.894  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.863  -3.490   0.778  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.047  -2.573   1.809  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.331  -2.432   0.977  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.138  -1.032   2.059  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.957  -1.162  -0.997  1.00  0.00           H  
HETATM   58  H26 UNL     1       7.372  -1.056  -0.865  1.00  0.00           H  
HETATM   59  H27 UNL     1       6.430  -0.150  -2.076  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.852  -1.758  -1.491  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.941   0.107   2.077  1.00  0.00           H  
HETATM   62  H30 UNL     1       7.346  -0.270   1.050  1.00  0.00           H  
HETATM   63  H31 UNL     1       6.181  -1.586   1.367  1.00  0.00           H  
HETATM   64  H32 UNL     1       5.202   2.456  -2.038  1.00  0.00           H  
HETATM   65  H33 UNL     1       4.670   3.126  -0.475  1.00  0.00           H  
HETATM   66  H34 UNL     1       3.546   0.896  -2.207  1.00  0.00           H  
HETATM   67  H35 UNL     1       2.732   2.341  -1.370  1.00  0.00           H  
HETATM   68  H36 UNL     1       4.095   1.544   1.542  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.527   0.808   1.926  1.00  0.00           H  
HETATM   70  H38 UNL     1       2.625   2.337   0.945  1.00  0.00           H  
HETATM   71  H39 UNL     1       1.305   1.139  -2.054  1.00  0.00           H  
HETATM   72  H40 UNL     1      -0.041  -1.372  -1.948  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.906   0.129  -2.260  1.00  0.00           H  
HETATM   74  H42 UNL     1      -1.469   1.311   1.098  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.499   1.670  -0.333  1.00  0.00           H  
HETATM   76  H44 UNL     1       0.253   0.993   1.163  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    5    5
CONECT    3    4    4   36
CONECT    5    6   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   42
CONECT    9   43   44   45
CONECT   10   11   31   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15   31
CONECT   14   51   52   53
CONECT   15   16   16   28
CONECT   16   17   54
CONECT   17   18   55   56
CONECT   18   19   26   57
CONECT   19   20   21   22
CONECT   20   58   59   60
CONECT   21   61   62   63
CONECT   22   23   23   24
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   28
CONECT   27   68   69   70
CONECT   28   29   29
CONECT   29   30   71
CONECT   30   31   72   73
CONECT   31   32
CONECT   32   74   75   76
END

HMDB0035983
     RDKit          3D
Ganoderal A
 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.7005    2.3630    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.2179   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127    0.4838   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1355    0.8065    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    0.8511   -1.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.4961   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    0.6345   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688    0.0198    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -0.8823    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.9143    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -1.4854    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -1.4035    1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.4908    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -2.8686    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.1307    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.7634    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -1.4638    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.5555   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -0.1226   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8289   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -0.4905    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357    1.3251   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193    1.8822    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    2.1711   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    1.4974   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    0.5867   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.3576    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -0.0480   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    0.3481   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.3885   -1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514   -0.4160   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.9230    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    2.1360    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5950    2.5898    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4220    3.2692   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3890   -0.3443   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232    0.0093   -2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    2.4698   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    1.8206   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.1501   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    1.3559   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.7620    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.3035   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -0.3908    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -1.7970    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -1.7871   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -0.8113    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -2.5181    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.4560    2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.2614    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -3.3776   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.9037   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -3.4897    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473   -2.5731    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -2.4316    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379   -1.0325    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.1620   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -1.0556   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.1503   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.7578   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.1072    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -0.2698    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812   -1.5864    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    2.4561   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    3.1259   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.8964   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.3410   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.5437    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.8078    1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    2.3375    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.1390   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -1.3725   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    0.1290   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    1.3113    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.6704   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    0.9933    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 10  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Ganoderal a	HMDB
3-Oxolanosta-7,9(11),24E-trien-26-al	HMDB

Chemical Formula

C₃₀H₄₄O₂

Average Molecular Weight

436.6692

Monoisotopic Molecular Weight

436.334130652

IUPAC Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enal

Traditional Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}hept-2-enal

CAS Registry Number

104700-98-3

SMILES

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

InChI Identifier

InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+

InChI Key

RHNFCIPJKSUUES-AWQFTUOYSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035983)
Cell membrane (HMDB: HMDB0035983)

Cellular substructure

Extracellular (HMDB: HMDB0035983)
Membrane (HMDB: HMDB0035983)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035983)

Source

Endogenous

Endogenous (HMDB: HMDB0035983)

Plant

Plant (HMDB: HMDB0035983)

Animal

Animal (HMDB: HMDB0035983)

Exogenous

Food

Food (HMDB: HMDB0035983)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035983)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035983)

Cellular process

Cell signaling (HMDB: HMDB0035983)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035983)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035983)

Nutrient

Nutrient (HMDB: HMDB0035983)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035983)

Emulsifier (HMDB: HMDB0035983)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	127 - 128 °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	0.0005 g/L	ALOGPS
logP	7.77	ALOGPS
logP	6.94	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.63 m³·mol⁻¹	ChemAxon
Polarizability	53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.857	31661259
DarkChem	[M-H]-	201.688	31661259
DeepCCS	[M-2H]-	240.508	30932474
DeepCCS	[M+Na]+	215.736	30932474
AllCCS	[M+H]+	214.7	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	216.0	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderal A	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	4210.9	Standard polar	33892256
Ganoderal A	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3459.1	Standard non polar	33892256
Ganoderal A	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3665.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderal A,1TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3632.2	Semi standard non polar	33892256
Ganoderal A,1TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3342.8	Standard non polar	33892256
Ganoderal A,1TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	3858.3	Semi standard non polar	33892256
Ganoderal A,1TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	3559.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderal A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-1146900000-116269c80de8921a702a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderal A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Ganoderal A 10V, Positive-QTOF	splash10-000i-1002900000-21e55ebc902ad85d3a86	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 20V, Positive-QTOF	splash10-0170-1129300000-1471687415933c5560e9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 40V, Positive-QTOF	splash10-0wms-3379300000-daa4a57bd6c80d296499	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 10V, Negative-QTOF	splash10-000i-0000900000-1a658d86ba4fbbe5f65b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 20V, Negative-QTOF	splash10-000i-0000900000-55908c574e6ea2de9b62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 40V, Negative-QTOF	splash10-0ldr-7005900000-e3adfa563cf414b9efb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 10V, Negative-QTOF	splash10-014r-0000900000-f715b7af150b161d1c24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 20V, Negative-QTOF	splash10-0a4i-0001900000-248073d31b312ba275b3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 40V, Negative-QTOF	splash10-0f7x-4008900000-9e07e76582b30e359791	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 10V, Positive-QTOF	splash10-052b-9202300000-ee81f4c06e73f980bf9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 20V, Positive-QTOF	splash10-054k-9126100000-0ee5f33cf2928985833c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal A 40V, Positive-QTOF	splash10-0a4l-9323000000-d352e3bdb5147843d995	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014788

KNApSAcK ID

C00033850

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

13934281

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 Ganoderal A (HMDB0035983)

MOL for HMDB0035983 (Ganoderal A)

3D MOL for HMDB0035983 (Ganoderal A)

3D SDF for HMDB0035983 (Ganoderal A)

3D-SDF for HMDB0035983 (Ganoderal A)

PDB for HMDB0035983 (Ganoderal A)

3D PDB for HMDB0035983 (Ganoderal A)

SMILES for HMDB0035983 (Ganoderal A)

INCHI for HMDB0035983 (Ganoderal A)

Structure for HMDB0035983 (Ganoderal A)

3D Structure for HMDB0035983 (Ganoderal A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra