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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:03:59 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036002

Secondary Accession Numbers

HMDB36002

Metabolite Identification

Common Name

Ganoderal B

Description

Ganoderal B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderal B 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 05061308502D          

 33 36  0  0  0  0            999 V2000
   -0.0979   -0.9134    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
    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
    0.5238   -2.4418    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
    1.0302   -1.7905    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
   -1.4215   -1.4519    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
    1.8474   -1.9033    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
    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
    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
   -1.7324   -0.6877    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
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 25  2  0  0  0  0
M  END

HMDB0036002
     RDKit          3D
Ganoderal B
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.1426    1.8708    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.1230    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.9730    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.3387    3.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.6193    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.8044   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -0.5273   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.4239   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.7154   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.8505    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -1.9435    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.3179    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -1.2266   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.9497   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.6493   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    0.6001   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.6087   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.0056    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.2924   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.1215   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.1448   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    2.3984   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.5558    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8238    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.7887    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.2687    2.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    0.3914    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.4624   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -0.8980    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    0.1370   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.2004    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.6213   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.5415   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    1.2077   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    2.2725    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    2.7565    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    1.3817    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.0761    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3062   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    1.5021   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -1.0628   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.4504   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.7246    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -3.4762   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -2.6268   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.1671   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -0.1264    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.7958    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -1.5682    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -3.3179   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.3833    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -2.7704   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.5053   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -1.2912   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.9828   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5243    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    1.7444    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.6984    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.5412   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.0008   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.6840   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    2.1785   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    3.2143   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.8145   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.4210    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.7122    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    1.7988    3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.8574    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.2998    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    2.4774    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    1.3283   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -1.4147   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.6219    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -1.5328    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.0756   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -1.0489    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.9765    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -2.6533   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8525   -2.5543 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
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
M  END


  Mrv0541 05061308502D          

 33 36  0  0  0  0            999 V2000
   -0.0979   -0.9134    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
    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
    0.5238   -2.4418    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
    1.0302   -1.7905    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
   -1.4215   -1.4519    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
    1.8474   -1.9033    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
    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
    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
   -1.7324   -0.6877    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
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  2  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 12  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036002

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+

> <INCHI_KEY>
ALBRPHJUQRKZLQ-DJKKODMXSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.803686808447175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
6.072465506333334

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.736080638699285

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.68931137329185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7270725857979635

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
136.0297

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036002
     RDKit          3D
Ganoderal B
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.1426    1.8708    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.1230    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.9730    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.3387    3.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.6193    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.8044   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -0.5273   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.4239   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.7154   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.8505    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -1.9435    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.3179    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -1.2266   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.9497   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.6493   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    0.6001   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.6087   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.0056    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.2924   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.1215   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.1448   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    2.3984   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.5558    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8238    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.7887    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.2687    2.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    0.3914    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.4624   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -0.8980    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    0.1370   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.2004    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.6213   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.5415   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    1.2077   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    2.2725    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    2.7565    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    1.3817    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.0761    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3062   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    1.5021   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -1.0628   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.4504   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.7246    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -3.4762   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -2.6268   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.1671   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -0.1264    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.7958    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -1.5682    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -3.3179   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.3833    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -2.7704   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.5053   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -1.2912   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.9828   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5243    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    1.7444    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.6984    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.5412   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.0008   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.6840   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    2.1785   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    3.2143   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.8145   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.4210    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.7122    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    1.7988    3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.8574    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.2998    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    2.4774    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    1.3283   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -1.4147   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.6219    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -1.5328    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.0756   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -1.0489    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.9765    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -2.6533   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8525   -2.5543 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
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  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      -0.183  -1.705   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      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.653  -2.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.128  -2.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.234  -1.284   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   10                                                       
CONECT    9    8   19                                                       
CONECT   10    8   20                                                       
CONECT   11   16   21                                                       
CONECT   12   15   22                                                       
CONECT   13   14   25                                                       
CONECT   14   13   28                                                       
CONECT   15   12   29                                                       
CONECT   16   11   30                                                       
CONECT   17   23   24                                                       
CONECT   18   19   31                                                       
CONECT   19    1    9   18                                                  
CONECT   20    2   10   21                                                  
CONECT   21   11   20   29                                                  
CONECT   22   12   26   28                                                  
CONECT   23   17   26   32                                                  
CONECT   24   17   27   28                                                  
CONECT   25   13   27   33                                                  
CONECT   26   22   23   30                                                  
CONECT   27    3    4   24   25                                             
CONECT   28    5   14   22   24                                             
CONECT   29    6   15   21   30                                             
CONECT   30    7   16   26   29                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0036002
HETATM    1  C1  UNL     1       7.143   1.871   0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.458   1.123   1.426  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.089   0.973   2.729  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.481   0.339   3.623  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.272   0.619   1.145  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.675   0.804  -0.208  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.423  -0.527  -0.845  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.472  -1.424  -0.104  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.369  -2.715  -0.879  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.195  -0.850   0.342  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.429  -1.943   1.085  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.241  -2.318   0.282  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.055  -1.227  -0.764  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.037  -1.950  -2.108  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.299  -0.649  -0.616  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.606   0.600  -0.402  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.490   1.609  -0.554  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.707   1.006   0.073  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.200  -0.292  -0.586  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.658   0.122  -1.954  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.935   1.145  -0.019  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.159   2.398  -0.875  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.799   1.556   1.443  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.099   1.824   2.116  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.128   0.789   1.827  1.00  0.00           C  
HETATM   26  O2  UNL     1      -5.813   0.269   2.691  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.306   0.391   0.422  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.135   1.462  -0.256  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.134  -0.898   0.328  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.007   0.137  -0.245  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.472  -1.200   0.286  1.00  0.00           C  
HETATM   32  C30 UNL     1      -2.426  -1.621  -0.727  1.00  0.00           C  
HETATM   33  O3  UNL     1      -3.061  -1.541  -1.973  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.435   1.208  -0.511  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.087   2.273   0.744  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.555   2.756   0.002  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.056   1.382   2.963  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.735   0.076   1.883  1.00  0.00           H  
HETATM   39  H6  UNL     1       5.435   1.306  -0.888  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.834   1.502  -0.201  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.424  -1.063  -0.803  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.233  -0.450  -1.929  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.016  -1.725   0.820  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.733  -3.476  -0.398  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.143  -2.627  -1.927  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.411  -3.167  -0.837  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.476  -0.126   1.173  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.096  -2.796   1.376  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.046  -1.568   2.071  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.380  -3.318  -0.153  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.683  -2.383   0.919  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.782  -2.770  -2.163  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.952  -2.505  -2.108  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.047  -1.291  -2.971  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.389   1.983  -1.570  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.716   2.524   0.073  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.512   1.744   0.187  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.424   0.698   1.111  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.724   0.541  -2.450  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.333   1.001  -1.970  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.957  -0.684  -2.622  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.808   2.178  -1.748  1.00  0.00           H  
HETATM   63  H30 UNL     1      -3.603   3.214  -0.234  1.00  0.00           H  
HETATM   64  H31 UNL     1      -2.221   2.814  -1.269  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.142   2.421   1.520  1.00  0.00           H  
HETATM   66  H33 UNL     1      -2.277   0.712   1.969  1.00  0.00           H  
HETATM   67  H34 UNL     1      -3.927   1.799   3.212  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.471   2.857   1.898  1.00  0.00           H  
HETATM   69  H36 UNL     1      -7.194   1.300   0.080  1.00  0.00           H  
HETATM   70  H37 UNL     1      -5.870   2.477   0.058  1.00  0.00           H  
HETATM   71  H38 UNL     1      -6.157   1.328  -1.364  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.956  -1.415  -0.638  1.00  0.00           H  
HETATM   73  H40 UNL     1      -7.229  -0.622   0.303  1.00  0.00           H  
HETATM   74  H41 UNL     1      -6.010  -1.533   1.210  1.00  0.00           H  
HETATM   75  H42 UNL     1      -4.185   0.076  -1.338  1.00  0.00           H  
HETATM   76  H43 UNL     1      -3.076  -1.049   1.289  1.00  0.00           H  
HETATM   77  H44 UNL     1      -4.237  -1.976   0.305  1.00  0.00           H  
HETATM   78  H45 UNL     1      -2.148  -2.653  -0.473  1.00  0.00           H  
HETATM   79  H46 UNL     1      -2.657  -0.853  -2.554  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    5    5
CONECT    3    4    4   37
CONECT    5    6   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   19   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   19
CONECT   14   52   53   54
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20
CONECT   20   59   60   61
CONECT   21   22   23   30
CONECT   22   62   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   26   27
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   78
CONECT   33   79
END

HMDB0036002
     RDKit          3D
Ganoderal B
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.1426    1.8708    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.1230    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0894    0.9730    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    0.3387    3.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.6193    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754    0.8044   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -0.5273   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.4239   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -2.7154   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -0.8505    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -1.9435    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.3179    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -1.2266   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -1.9497   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.6493   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    0.6001   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.6087   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    1.0056    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.2924   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.1215   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    1.1448   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    2.3984   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.5558    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8238    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    0.7887    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8130    0.2687    2.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    0.3914    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    1.4624   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -0.8980    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074    0.1370   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.2004    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -1.6213   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.5415   -1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    1.2077   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    2.2725    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5553    2.7565    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    1.3817    2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    0.0761    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    1.3062   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    1.5021   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   -1.0628   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.4504   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.7246    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -3.4762   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -2.6268   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -3.1671   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -0.1264    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.7958    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -1.5682    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -3.3179   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.3833    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -2.7704   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -2.5053   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472   -1.2912   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.9828   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5243    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    1.7444    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.6984    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.5412   -2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.0008   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -0.6840   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    2.1785   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    3.2143   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    2.8145   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.4210    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.7122    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274    1.7988    3.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    2.8574    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.2998    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    2.4774    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572    1.3283   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -1.4147   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2294   -0.6219    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103   -1.5328    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    0.0756   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -1.0489    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -1.9765    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -2.6533   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -0.8525   -2.5543 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
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Ganoderal b	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

(2E)-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

Traditional Name

(2E)-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

CAS Registry Number

114020-55-2

SMILES

CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+

InChI Key

ALBRPHJUQRKZLQ-DJKKODMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036002)
Cell membrane (HMDB: HMDB0036002)

Cellular substructure

Extracellular (HMDB: HMDB0036002)
Membrane (HMDB: HMDB0036002)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036002)

Source

Endogenous

Endogenous (HMDB: HMDB0036002)

Plant

Plant (HMDB: HMDB0036002)

Animal

Animal (HMDB: HMDB0036002)

Exogenous

Food

Food (HMDB: HMDB0036002)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036002)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036002)

Cellular process

Cell signaling (HMDB: HMDB0036002)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036002)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036002)

Nutrient

Nutrient (HMDB: HMDB0036002)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036002)

Emulsifier (HMDB: HMDB0036002)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	6.13	ALOGPS
logP	6.07	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.03 m³·mol⁻¹	ChemAxon
Polarizability	54.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.021	31661259
DarkChem	[M-H]-	203.106	31661259
DeepCCS	[M-2H]-	243.493	30932474
DeepCCS	[M+Na]+	219.019	30932474
AllCCS	[M+H]+	216.9	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	216.2	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	221.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderal B	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3314.3	Standard polar	33892256
Ganoderal B	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3617.0	Standard non polar	33892256
Ganoderal B	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3795.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderal B,1TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C	3835.3	Semi standard non polar	33892256
Ganoderal B,1TMS,isomer #2	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O	3786.4	Semi standard non polar	33892256
Ganoderal B,2TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3781.8	Semi standard non polar	33892256
Ganoderal B,2TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3385.9	Standard non polar	33892256
Ganoderal B,1TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4051.3	Semi standard non polar	33892256
Ganoderal B,1TBDMS,isomer #2	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4008.2	Semi standard non polar	33892256
Ganoderal B,2TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4208.2	Semi standard non polar	33892256
Ganoderal B,2TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	3768.8	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-1229800000-35a5c463eda893b23cdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderal B GC-MS (1 TMS) - 70eV, Positive	splash10-03fr-5102960000-a003a1c2f284862d4d1c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderal B 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 B 10V, Positive-QTOF	splash10-052r-0001900000-d5b28f4a9a1523f36e5f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 20V, Positive-QTOF	splash10-014s-1219700000-62a41c11d0d0abd0bbf7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 40V, Positive-QTOF	splash10-014i-2459500000-1fef2e23de59809b8cda	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 10V, Negative-QTOF	splash10-0udi-0000900000-ea4da1eac797ad403dfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 20V, Negative-QTOF	splash10-0udi-0000900000-5f53816c9a2bf7794242	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 40V, Negative-QTOF	splash10-0abi-5002900000-46f50a3267bd8ec20a68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 10V, Negative-QTOF	splash10-0f79-0000900000-1e491769e8f8b8750806	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 20V, Negative-QTOF	splash10-0fi0-0001900000-d6395a9ef70019cbe77b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 40V, Negative-QTOF	splash10-0udi-2003900000-cc09dc64a3e87f7cca7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 10V, Positive-QTOF	splash10-052b-9103300000-b2022ab4c353b4a96903	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 20V, Positive-QTOF	splash10-052b-9105000000-99124814fd30d63950e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderal B 40V, Positive-QTOF	splash10-0a6r-9226000000-704688fe6ebf3bfc11e5	2021-09-23	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

FDB014811

KNApSAcK ID

C00033851

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

14015440

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 B (HMDB0036002)

MOL for HMDB0036002 (Ganoderal B)

3D MOL for HMDB0036002 (Ganoderal B)

3D SDF for HMDB0036002 (Ganoderal B)

3D-SDF for HMDB0036002 (Ganoderal B)

PDB for HMDB0036002 (Ganoderal B)

3D PDB for HMDB0036002 (Ganoderal B)

SMILES for HMDB0036002 (Ganoderal B)

INCHI for HMDB0036002 (Ganoderal B)

Structure for HMDB0036002 (Ganoderal B)

3D Structure for HMDB0036002 (Ganoderal B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra