Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:02:12 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037778

Secondary Accession Numbers

HMDB37778

Metabolite Identification

Common Name

Ganoderiol I

Description

Ganoderiol I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderiol I.

Structure

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


  Mrv0541 05061310002D          

 36 39  0  0  0  0            999 V2000
    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
    4.2996    1.8249    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
    1.0302   -1.7905    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
    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
    2.1245   -0.4595    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
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    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
    2.3538   -1.2520    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
    2.8073    0.0035    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
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    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
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 21  2  0  0  0  0
 27 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  1  0  0  0  0
 31  6  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36  7  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0037778
     RDKit          3D
Ganoderiol I
 86 89  0  0  0  0  0  0  0  0999 V2000
   -2.5038    0.6680    4.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -0.1382    2.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.2617    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -0.6459    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.1528   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.3590   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -1.6553    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776    0.7559    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -0.1218   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    0.1135   -2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -0.1387   -2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.0347   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.7745   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -2.1997   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -0.6398   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.0888    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.7066    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.6942    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    1.5247   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    2.8971   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.1703   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.3256   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.0027    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.3676    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    1.7146   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.7568   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.3529   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -0.5228   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.3721   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -0.3748   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -1.7260   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.4987    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -0.2995    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.8792    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.5226   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.3434   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.1836    4.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.6633    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.8135    4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.2631    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -0.4006    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -1.6946    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    0.9528   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362   -2.1734   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062   -1.5253    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -2.3354    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.3594    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.6149    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    1.1348   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    0.7253   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -1.0407   -3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.3683   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    1.1144   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -2.2647   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.4771   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.9119   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    2.6114    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.3461    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.1433    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    1.2922   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    3.3622   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.1246   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.6521   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.5377   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    1.9117    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -0.7068    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5549    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.9150    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.1501    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    2.5751   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    1.3900   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.2796   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -1.1512   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    0.7672   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    1.2026   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -1.0409   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143   -2.3397   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -1.3782    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -2.1188    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.2177    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -1.2317    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.8441    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -2.4306    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.8501   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -2.3794   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.9610   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 16  3  1  0
 33 17  1  0
 13  5  1  0
 36 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
M  END


  Mrv0541 05061310002D          

 36 39  0  0  0  0            999 V2000
    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
    4.2996    1.8249    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
    1.0302   -1.7905    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
    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
    2.1245   -0.4595    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
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    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
    2.3538   -1.2520    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
    2.8073    0.0035    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
   -0.4088   -0.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    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
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 19  1  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 26 15  1  0  0  0  0
 27 21  2  0  0  0  0
 27 23  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
 30 14  1  0  0  0  0
 30 22  1  0  0  0  0
 31  6  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36  7  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037778

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3

> <INCHI_KEY>
SQJBJGSQYVYNPM-UHFFFAOYSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.7257

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.03932027469273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.8901622829999996

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.961769735922715

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.396459198381674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7562798237040758

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
145.05399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037778
     RDKit          3D
Ganoderiol I
 86 89  0  0  0  0  0  0  0  0999 V2000
   -2.5038    0.6680    4.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -0.1382    2.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.2617    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -0.6459    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.1528   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.3590   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -1.6553    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776    0.7559    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -0.1218   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    0.1135   -2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -0.1387   -2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.0347   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.7745   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -2.1997   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -0.6398   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.0888    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.7066    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.6942    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    1.5247   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    2.8971   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.1703   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.3256   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.0027    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.3676    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    1.7146   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.7568   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.3529   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -0.5228   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.3721   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -0.3748   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -1.7260   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.4987    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -0.2995    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.8792    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.5226   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.3434   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.1836    4.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.6633    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.8135    4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.2631    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -0.4006    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -1.6946    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    0.9528   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362   -2.1734   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062   -1.5253    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -2.3354    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.3594    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.6149    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    1.1348   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    0.7253   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -1.0407   -3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.3683   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    1.1144   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -2.2647   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.4771   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.9119   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    2.6114    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.3461    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.1433    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    1.2922   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    3.3622   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.1246   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.6521   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.5377   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    1.9117    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -0.7068    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5549    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.9150    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.1501    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    2.5751   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    1.3900   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.2796   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -1.1512   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    0.7672   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    1.2026   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -1.0409   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143   -2.3397   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -1.3782    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -2.1188    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.2177    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -1.2317    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.8441    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -2.4306    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.8501   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -2.3794   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.9610   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 16  3  1  0
 33 17  1  0
 13  5  1  0
 36 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  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       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.026   3.406   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       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.653  -2.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.128  -2.921   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.495   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       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.234  -1.284   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.763  -0.279   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.290   1.546   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   36                                                            
CONECT    8    9   10                                                       
CONECT    9    8   19                                                       
CONECT   10    8   20                                                       
CONECT   11   14   21                                                       
CONECT   12   13   25                                                       
CONECT   13   12   29                                                       
CONECT   14   11   30                                                       
CONECT   15   22   26                                                       
CONECT   16   23   24                                                       
CONECT   17   20   32                                                       
CONECT   18   20   33                                                       
CONECT   19    1    9   22                                                  
CONECT   20   10   17   18                                                  
CONECT   21   11   27   29                                                  
CONECT   22   15   19   30                                                  
CONECT   23   16   27   36                                                  
CONECT   24   16   28   29                                                  
CONECT   25   12   28   34                                                  
CONECT   26   15   31   35                                                  
CONECT   27   21   23   31                                                  
CONECT   28    2    3   24   25                                             
CONECT   29    4   13   21   24                                             
CONECT   30    5   14   22   31                                             
CONECT   31    6   26   27   30                                             
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36    7   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037778
HETATM    1  C1  UNL     1      -2.504   0.668   4.037  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.181  -0.138   2.992  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.576   0.262   1.747  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.771  -0.646   1.311  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.152  -0.153  -0.046  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.595  -0.359  -0.394  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.161  -1.655   0.086  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.378   0.756   0.317  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.768  -0.122  -1.840  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.922   0.113  -2.225  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.712  -0.139  -2.852  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.326   0.035  -2.321  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.202  -0.774  -1.046  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.529  -2.200  -1.365  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.839  -0.640  -0.435  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.588   0.089   0.661  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.201   0.707   0.672  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.217   1.694   1.790  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.014   1.525  -0.586  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.109   2.897  -0.370  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.389   1.170  -1.103  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.036   0.326  -0.055  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.082   1.003   0.645  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.873   0.368   1.732  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.033   1.715  -0.277  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.645   0.757  -1.269  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.405  -0.353  -0.706  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.684  -0.523  -0.856  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.564   0.372  -1.611  1.00  0.00           C  
HETATM   30  O4  UNL     1       8.160  -0.375  -2.658  1.00  0.00           O  
HETATM   31  C27 UNL     1       7.349  -1.726  -0.213  1.00  0.00           C  
HETATM   32  O5  UNL     1       6.435  -2.499   0.470  1.00  0.00           O  
HETATM   33  C28 UNL     1       0.880  -0.300   0.657  1.00  0.00           C  
HETATM   34  C29 UNL     1       1.216  -0.879   2.008  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.478  -1.523  -0.169  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.686  -1.343  -1.056  1.00  0.00           C  
HETATM   37  H1  UNL     1      -2.107   0.184   4.981  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.041   1.663   4.011  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.599   0.813   4.162  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.086   1.263   1.749  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.591  -0.401   2.017  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.476  -1.695   1.350  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.973   0.953  -0.101  1.00  0.00           H  
HETATM   44  H8  UNL     1      -6.736  -2.173  -0.714  1.00  0.00           H  
HETATM   45  H9  UNL     1      -6.906  -1.525   0.925  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.380  -2.335   0.537  1.00  0.00           H  
HETATM   47  H11 UNL     1      -6.722   0.359   1.303  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.715   1.615   0.553  1.00  0.00           H  
HETATM   49  H13 UNL     1      -7.195   1.135  -0.309  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.908   0.725  -3.551  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.732  -1.041  -3.498  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.616  -0.368  -3.096  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.145   1.114  -2.126  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.558  -2.265  -1.716  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.885  -2.477  -2.251  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.268  -2.912  -0.564  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.394   2.611   1.601  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.019   1.346   2.782  1.00  0.00           H  
HETATM   59  H23 UNL     1      -1.259   2.143   1.849  1.00  0.00           H  
HETATM   60  H24 UNL     1      -0.790   1.292  -1.345  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.434   3.362  -1.178  1.00  0.00           H  
HETATM   62  H26 UNL     1       1.886   2.125  -1.338  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.329   0.652  -2.095  1.00  0.00           H  
HETATM   64  H28 UNL     1       2.518  -0.538  -0.640  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.585   1.912   1.183  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.780  -0.707   1.864  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.957   0.555   1.539  1.00  0.00           H  
HETATM   68  H32 UNL     1       3.745   0.915   2.724  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.896   2.150   0.350  1.00  0.00           H  
HETATM   70  H34 UNL     1       3.556   2.575  -0.729  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.175   1.390  -2.005  1.00  0.00           H  
HETATM   72  H36 UNL     1       3.827   0.280  -1.899  1.00  0.00           H  
HETATM   73  H37 UNL     1       4.888  -1.151  -0.112  1.00  0.00           H  
HETATM   74  H38 UNL     1       8.367   0.767  -0.935  1.00  0.00           H  
HETATM   75  H39 UNL     1       7.052   1.203  -2.105  1.00  0.00           H  
HETATM   76  H40 UNL     1       7.516  -1.041  -3.006  1.00  0.00           H  
HETATM   77  H41 UNL     1       7.814  -2.340  -0.996  1.00  0.00           H  
HETATM   78  H42 UNL     1       8.111  -1.378   0.534  1.00  0.00           H  
HETATM   79  H43 UNL     1       6.177  -2.119   1.345  1.00  0.00           H  
HETATM   80  H44 UNL     1       1.622  -0.218   2.735  1.00  0.00           H  
HETATM   81  H45 UNL     1       0.223  -1.232   2.428  1.00  0.00           H  
HETATM   82  H46 UNL     1       1.738  -1.844   1.829  1.00  0.00           H  
HETATM   83  H47 UNL     1       0.298  -2.431   0.464  1.00  0.00           H  
HETATM   84  H48 UNL     1       1.340  -1.850  -0.828  1.00  0.00           H  
HETATM   85  H49 UNL     1      -1.092  -2.379  -1.285  1.00  0.00           H  
HETATM   86  H50 UNL     1      -0.428  -0.961  -2.066  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   16   40
CONECT    4    5   41   42
CONECT    5    6   13   43
CONECT    6    7    8    9
CONECT    7   44   45   46
CONECT    8   47   48   49
CONECT    9   10   10   11
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   15
CONECT   14   54   55   56
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18   19   33
CONECT   18   57   58   59
CONECT   19   20   21   60
CONECT   20   61
CONECT   21   22   62   63
CONECT   22   23   33   64
CONECT   23   24   25   65
CONECT   24   66   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   28   73
CONECT   28   29   31
CONECT   29   30   74   75
CONECT   30   76
CONECT   31   32   77   78
CONECT   32   79
CONECT   33   34   35
CONECT   34   80   81   82
CONECT   35   36   83   84
CONECT   36   85   86
END

HMDB0037778
     RDKit          3D
Ganoderiol I
 86 89  0  0  0  0  0  0  0  0999 V2000
   -2.5038    0.6680    4.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -0.1382    2.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.2617    1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -0.6459    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.1528   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -0.3590   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1606   -1.6553    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3776    0.7559    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676   -0.1218   -1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    0.1135   -2.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7120   -0.1387   -2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    0.0347   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.7745   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -2.1997   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -0.6398   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    0.0888    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    0.7066    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.6942    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    1.5247   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    2.8971   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.1703   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364    0.3256   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.0027    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.3676    1.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325    1.7146   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.7568   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -0.3529   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840   -0.5228   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645    0.3721   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -0.3748   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -1.7260   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.4987    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803   -0.2995    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160   -0.8792    2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778   -1.5226   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.3434   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.1836    4.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.6633    4.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.8135    4.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.2631    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -0.4006    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -1.6946    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    0.9528   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7362   -2.1734   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062   -1.5253    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799   -2.3354    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.3594    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    1.6149    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947    1.1348   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    0.7253   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -1.0407   -3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -0.3683   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    1.1144   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5578   -2.2647   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -2.4771   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.9119   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    2.6114    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.3461    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.1433    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7903    1.2922   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338    3.3622   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.1246   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    0.6521   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   -0.5377   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    1.9117    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -0.7068    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5549    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.9150    2.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.1501    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    2.5751   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    1.3900   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.2796   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883   -1.1512   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    0.7672   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    1.2026   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5159   -1.0409   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8143   -2.3397   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -1.3782    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -2.1188    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.2177    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -1.2317    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.8441    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -2.4306    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -1.8501   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -2.3794   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.9610   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 16  3  1  0
 33 17  1  0
 13  5  1  0
 36 15  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
15a,26,27-Trihydroxy-7a-methoxy-8,24-lanostadien-3-one	HMDB

Chemical Formula

C₃₁H₅₀O₅

Average Molecular Weight

502.7257

Monoisotopic Molecular Weight

502.36582471

IUPAC Name

12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

CAS Registry Number

114567-49-6

SMILES

COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2

InChI Identifier

InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3

InChI Key

SQJBJGSQYVYNPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxosteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037778)

Source

Endogenous

Endogenous (HMDB: HMDB0037778)

Plant

Plant (HMDB: HMDB0037778)

Animal

Animal (HMDB: HMDB0037778)

Exogenous

Food

Food (HMDB: HMDB0037778)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037778)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037778)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037778)

Lipid metabolism pathway (HMDB: HMDB0037778)

Cellular process

Cell signaling (HMDB: HMDB0037778)

Biochemical process

Lipid transport (HMDB: HMDB0037778)

Role

Biological role

Energy source (HMDB: HMDB0037778)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037778)

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	0.0035 g/L	ALOGPS
logP	4.88	ALOGPS
logP	3.89	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.05 m³·mol⁻¹	ChemAxon
Polarizability	59.04 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.789	31661259
DarkChem	[M-H]-	209.394	31661259
DeepCCS	[M+H]+	226.495	30932474
DeepCCS	[M-H]-	224.099	30932474
DeepCCS	[M-2H]-	256.983	30932474
DeepCCS	[M+Na]+	232.407	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.5	32859911
AllCCS	[M+NH4]+	222.4	32859911
AllCCS	[M+Na]+	222.8	32859911
AllCCS	[M-H]-	219.2	32859911
AllCCS	[M+Na-2H]-	222.2	32859911
AllCCS	[M+HCOO]-	225.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.02 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7212 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	59.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3161.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	705.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	703.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1310.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1667.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	215.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	337.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol I	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2	2882.3	Standard polar	33892256
Ganoderiol I	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2	3722.9	Standard non polar	33892256
Ganoderiol I	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2	4198.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol I,1TMS,isomer #1	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO)CO)C1(C)CC2	4006.2	Semi standard non polar	33892256
Ganoderiol I,1TMS,isomer #2	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO[Si](C)(C)C)C1(C)CC2	4062.7	Semi standard non polar	33892256
Ganoderiol I,1TMS,isomer #3	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2	3949.5	Semi standard non polar	33892256
Ganoderiol I,2TMS,isomer #1	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO)CO[Si](C)(C)C)C1(C)CC2	3960.3	Semi standard non polar	33892256
Ganoderiol I,2TMS,isomer #2	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO)CO)C1(C)CC2	3826.2	Semi standard non polar	33892256
Ganoderiol I,2TMS,isomer #3	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1(C)CC2	4058.6	Semi standard non polar	33892256
Ganoderiol I,2TMS,isomer #4	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO[Si](C)(C)C)C1(C)CC2	3911.0	Semi standard non polar	33892256
Ganoderiol I,3TMS,isomer #1	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1(C)CC2	3904.2	Semi standard non polar	33892256
Ganoderiol I,3TMS,isomer #2	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO)CO[Si](C)(C)C)C1(C)CC2	3784.2	Semi standard non polar	33892256
Ganoderiol I,3TMS,isomer #3	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1(C)CC2	3880.1	Semi standard non polar	33892256
Ganoderiol I,4TMS,isomer #1	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1(C)CC2	3734.0	Semi standard non polar	33892256
Ganoderiol I,4TMS,isomer #1	COC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)CCC=C(CO[Si](C)(C)C)CO[Si](C)(C)C)C1(C)CC2	3668.7	Standard non polar	33892256
Ganoderiol I,1TBDMS,isomer #1	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CCC=C(CO)CO)C1(C)CC2	4224.7	Semi standard non polar	33892256
Ganoderiol I,1TBDMS,isomer #2	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4286.3	Semi standard non polar	33892256
Ganoderiol I,1TBDMS,isomer #3	COC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2	4171.1	Semi standard non polar	33892256
Ganoderiol I,2TBDMS,isomer #1	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4378.5	Semi standard non polar	33892256
Ganoderiol I,2TBDMS,isomer #2	COC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CCC=C(CO)CO)C1(C)CC2	4255.8	Semi standard non polar	33892256
Ganoderiol I,2TBDMS,isomer #3	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4481.6	Semi standard non polar	33892256
Ganoderiol I,2TBDMS,isomer #4	COC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4329.0	Semi standard non polar	33892256
Ganoderiol I,3TBDMS,isomer #1	COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4525.8	Semi standard non polar	33892256
Ganoderiol I,3TBDMS,isomer #2	COC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CCC=C(CO)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4399.1	Semi standard non polar	33892256
Ganoderiol I,3TBDMS,isomer #3	COC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4477.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0080-0113900000-5da4c01c1404b8c5d931	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol I GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1110229000-ae4f7faba208dbecfd0a	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 10V, Positive-QTOF	splash10-0f79-0000920000-7cb94533945502a45f08	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 20V, Positive-QTOF	splash10-0lg0-1000900000-15ca357d0407172014df	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 40V, Positive-QTOF	splash10-000i-5323900000-a53930c38a300b82232f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 10V, Negative-QTOF	splash10-0udi-0000690000-d2e85806e44509e5ff7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 20V, Negative-QTOF	splash10-0udi-0000910000-e41681bb8adae7e56ee2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 40V, Negative-QTOF	splash10-0a4i-2010900000-1719c6bc0b1ba4d91b23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 10V, Positive-QTOF	splash10-0w29-2903760000-1d6c95aa20d7fb28fe7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 20V, Positive-QTOF	splash10-00to-5403910000-ce7d8bd18f551a752841	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 40V, Positive-QTOF	splash10-0a59-9321000000-be76ff8ba86fea0425ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 10V, Negative-QTOF	splash10-0udi-0000190000-e23431fd6b8f62f1b40b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 20V, Negative-QTOF	splash10-0ue9-0000950000-9283ca87d0f8d7fa9539	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol I 40V, Negative-QTOF	splash10-0o90-1901810000-1b9d35d5c3af577c9944	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016920

KNApSAcK ID

C00023865

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

15602270

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863541

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 Ganoderiol I (HMDB0037778)

MOL for HMDB0037778 (Ganoderiol I)

3D MOL for HMDB0037778 (Ganoderiol I)

3D SDF for HMDB0037778 (Ganoderiol I)

3D-SDF for HMDB0037778 (Ganoderiol I)

PDB for HMDB0037778 (Ganoderiol I)

3D PDB for HMDB0037778 (Ganoderiol I)

SMILES for HMDB0037778 (Ganoderiol I)

INCHI for HMDB0037778 (Ganoderiol I)

Structure for HMDB0037778 (Ganoderiol I)

3D Structure for HMDB0037778 (Ganoderiol I)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra