MiMeDB: Showing metabocard for Ganoderiol G (MMDBc0003143)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:15:57 UTC

Update Date

2024-04-30 19:33:51 UTC

Metabolite ID

MMDBc0003143

Metabolite Identification

Common Name

Ganoderiol G

Description

Ganoderiol G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol G 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 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
   -1.4511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.6316    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
   -0.2934   -2.3290    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
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.4866    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
 10  9  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  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30  6  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  7  1  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 35 31  1  0  0  0  0
 36  8  1  0  0  0  0
 36 22  1  0  0  0  0
M  END

HMDB0037780
     RDKit          3D
Ganoderiol G
 88 91  0  0  0  0  0  0  0  0999 V2000
   -3.6623   -3.3763   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0416   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.5067    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.6267    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.5968    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    1.3327    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    0.7486    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    1.2442   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    2.7899    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    3.4125    1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    3.5763    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    2.7188   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    1.4379    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    1.8355    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.6069   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.6680    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.1496    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.4915    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.2519    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.1942    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.8381   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -1.8802   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -2.6733   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.3008   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -0.2656   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.1955   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -0.8316   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    1.0558    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    0.3431    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    1.6412    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    2.2359    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    2.9387    1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.0993   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.3876   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.0013   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.1002   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -3.9100   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -3.8000   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -3.6437   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -2.2800    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -0.3223    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   -1.1786    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.2668   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587    1.4589    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    0.5881    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -0.1717    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.0107   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    0.4141   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    2.1729   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    3.9871    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    4.4297   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    3.2508   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.5310   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.9824    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    2.6736    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.0687    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -2.8596    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.3191    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -3.2820    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.6271    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.7430    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.7692    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.8240    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.0237   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -2.6422    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.0780   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -3.0165   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -3.6344   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.9640    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1940   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.6432   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.6058   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    0.8519   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -1.5402    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.7297    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.5737    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    0.8193    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7430   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    2.9483   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.0068    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    3.8320    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.3872   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -3.2996   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -2.4001   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.3889   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.4803   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.6365   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.9049   -0.6317 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 21 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
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
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 24 70  1  0
 25 71  1  0
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 27 74  1  0
 29 75  1  0
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 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  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
   -1.4511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.6316    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
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.4866    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
 10  9  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  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 10  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30  6  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  7  1  0  0  0  0
 31 18  1  0  0  0  0
 31 25  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 35 31  1  0  0  0  0
 36  8  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003143

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O5/c1-19(9-10-25(34)31(7,35)18-32)20-11-16-30(6)26-21(12-15-29(20,30)5)28(4)14-13-24(33)27(2,3)23(28)17-22(26)36-8/h19-20,22-23,25,32,34-35H,9-18H2,1-8H3

> <INCHI_KEY>
YOMOWVJLKFVSNZ-UHFFFAOYSA-N

> <FORMULA>
C31H52O5

> <MOLECULAR_WEIGHT>
504.7416

> <EXACT_MASS>
504.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.81010366220379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.495166886

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579268393661287

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.189671190919647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1028507388909476

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
143.88039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037780
     RDKit          3D
Ganoderiol G
 88 91  0  0  0  0  0  0  0  0999 V2000
   -3.6623   -3.3763   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0416   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.5067    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.6267    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.5968    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    1.3327    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    0.7486    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    1.2442   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    2.7899    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    3.4125    1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    3.5763    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    2.7188   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    1.4379    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    1.8355    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.6069   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.6680    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.1496    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.4915    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.2519    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.1942    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.8381   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -1.8802   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -2.6733   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.3008   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -0.2656   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.1955   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -0.8316   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    1.0558    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    0.3431    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    1.6412    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    2.2359    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    2.9387    1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.0993   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.3876   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.0013   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.1002   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -3.9100   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -3.8000   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -3.6437   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -2.2800    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -0.3223    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   -1.1786    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.2668   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587    1.4589    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    0.5881    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -0.1717    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.0107   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    0.4141   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    2.1729   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    3.9871    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    4.4297   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    3.2508   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.5310   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.9824    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    2.6736    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.0687    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -2.8596    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.3191    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -3.2820    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.6271    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.7430    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.7692    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.8240    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.0237   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -2.6422    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.0780   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -3.0165   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -3.6344   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.9640    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1940   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.6432   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.6058   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    0.8519   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -1.5402    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.7297    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.5737    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    0.8193    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7430   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    2.9483   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.0068    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    3.8320    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.3872   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -3.2996   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -2.4001   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.3889   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.4803   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.6365   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.9049   -0.6317 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 21 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
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  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      -2.709  -4.618   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.987   1.687   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       0.978  -4.558   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      -2.438  -6.779   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       4.394  -2.337   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       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.548  -4.347   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  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.964  -6.568   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
HETATM   34  O   UNK     0      -1.128  -2.921   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.277  -6.508   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   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   36                                                            
CONECT    9   10   19                                                       
CONECT   10    9   25                                                       
CONECT   11   16   20                                                       
CONECT   12   15   21                                                       
CONECT   13   14   24                                                       
CONECT   14   13   28                                                       
CONECT   15   12   29                                                       
CONECT   16   11   30                                                       
CONECT   17   22   23                                                       
CONECT   18   31   32                                                       
CONECT   19    1    9   20                                                  
CONECT   20   11   19   29                                                  
CONECT   21   12   26   28                                                  
CONECT   22   17   26   36                                                  
CONECT   23   17   27   28                                                  
CONECT   24   13   27   33                                                  
CONECT   25   10   31   34                                                  
CONECT   26   21   22   30                                                  
CONECT   27    2    3   23   24                                             
CONECT   28    4   14   21   23                                             
CONECT   29    5   15   20   30                                             
CONECT   30    6   16   26   29                                             
CONECT   31    7   18   25   35                                             
CONECT   32   18                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   31                                                            
CONECT   36    8   22                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037780
HETATM    1  C1  UNL     1      -3.662  -3.376  -0.906  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.468  -2.042  -0.807  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.985  -1.507   0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.093  -0.627   0.910  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.251   0.597   0.032  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.522   1.333   0.253  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.330   0.749   1.398  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.436   1.244  -0.978  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.349   2.790   0.514  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.229   3.412   1.119  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.159   3.576   0.088  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.103   2.719  -0.574  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.015   1.438   0.216  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.805   1.836   1.658  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.853   0.607  -0.204  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.750  -0.668   0.192  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.374  -1.150   0.462  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.415  -2.491   1.136  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.406  -0.252   1.402  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.807  -0.194   0.909  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.877  -0.838  -0.457  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.871  -1.880  -0.440  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.113  -2.673  -1.690  1.00  0.00           C  
HETATM   24  C22 UNL     1       4.229  -1.301  -0.067  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.752  -0.266  -0.985  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.104   0.195  -0.591  1.00  0.00           C  
HETATM   27  O3  UNL     1       7.061  -0.832  -0.556  1.00  0.00           O  
HETATM   28  C25 UNL     1       6.266   1.056   0.597  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.212   0.343   1.926  1.00  0.00           C  
HETATM   30  O4  UNL     1       7.577   1.641   0.570  1.00  0.00           O  
HETATM   31  C27 UNL     1       5.338   2.236   0.657  1.00  0.00           C  
HETATM   32  O5  UNL     1       5.662   2.939   1.839  1.00  0.00           O  
HETATM   33  C28 UNL     1       0.462  -1.099  -0.778  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.202  -2.388  -1.531  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.001  -0.001  -1.737  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.758   1.100  -1.078  1.00  0.00           C  
HETATM   37  H1  UNL     1      -2.706  -3.910  -0.768  1.00  0.00           H  
HETATM   38  H2  UNL     1      -4.347  -3.800  -0.135  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.997  -3.644  -1.937  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.778  -2.280   1.078  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.876  -0.322   1.947  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.048  -1.179   0.911  1.00  0.00           H  
HETATM   43  H7  UNL     1      -4.231   0.267  -1.036  1.00  0.00           H  
HETATM   44  H8  UNL     1      -7.159   1.459   1.630  1.00  0.00           H  
HETATM   45  H9  UNL     1      -5.745   0.588   2.305  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.820  -0.172   1.003  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.467   1.011  -0.720  1.00  0.00           H  
HETATM   48  H12 UNL     1      -6.054   0.414  -1.620  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.331   2.173  -1.607  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.707   3.987   1.036  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.460   4.430  -0.552  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.134   3.251  -0.428  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.335   2.531  -1.629  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.323   0.982   2.212  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.103   2.674   1.720  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.717   2.069   2.206  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.563  -2.860   1.455  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.988  -2.319   2.098  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.939  -3.282   0.622  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.316  -0.627   2.462  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.070   0.743   1.429  1.00  0.00           H  
HETATM   62  H26 UNL     1       2.412  -0.769   1.675  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.247   0.824   0.930  1.00  0.00           H  
HETATM   64  H28 UNL     1       2.257  -0.024  -1.147  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.689  -2.642   0.376  1.00  0.00           H  
HETATM   66  H30 UNL     1       3.041  -2.078  -2.619  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.171  -3.017  -1.645  1.00  0.00           H  
HETATM   68  H32 UNL     1       2.550  -3.634  -1.742  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.260  -0.964   0.968  1.00  0.00           H  
HETATM   70  H34 UNL     1       4.927  -2.194  -0.134  1.00  0.00           H  
HETATM   71  H35 UNL     1       4.094   0.643  -1.053  1.00  0.00           H  
HETATM   72  H36 UNL     1       4.818  -0.606  -2.051  1.00  0.00           H  
HETATM   73  H37 UNL     1       6.529   0.852  -1.464  1.00  0.00           H  
HETATM   74  H38 UNL     1       6.841  -1.540   0.068  1.00  0.00           H  
HETATM   75  H39 UNL     1       6.412  -0.730   1.881  1.00  0.00           H  
HETATM   76  H40 UNL     1       5.239   0.574   2.428  1.00  0.00           H  
HETATM   77  H41 UNL     1       6.967   0.819   2.626  1.00  0.00           H  
HETATM   78  H42 UNL     1       7.807   1.743  -0.382  1.00  0.00           H  
HETATM   79  H43 UNL     1       5.585   2.948  -0.179  1.00  0.00           H  
HETATM   80  H44 UNL     1       4.279   2.007   0.717  1.00  0.00           H  
HETATM   81  H45 UNL     1       6.001   3.832   1.674  1.00  0.00           H  
HETATM   82  H46 UNL     1      -0.913  -2.387  -1.736  1.00  0.00           H  
HETATM   83  H47 UNL     1       0.349  -3.300  -0.926  1.00  0.00           H  
HETATM   84  H48 UNL     1       0.661  -2.400  -2.527  1.00  0.00           H  
HETATM   85  H49 UNL     1      -0.600  -0.389  -2.582  1.00  0.00           H  
HETATM   86  H50 UNL     1       0.897   0.480  -2.230  1.00  0.00           H  
HETATM   87  H51 UNL     1      -1.302   1.637  -1.918  1.00  0.00           H  
HETATM   88  H52 UNL     1      -0.148   1.905  -0.632  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   60   61
CONECT   20   21   62   63
CONECT   21   22   33   64
CONECT   22   23   24   65
CONECT   23   66   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29   30   31
CONECT   29   75   76   77
CONECT   30   78
CONECT   31   32   79   80
CONECT   32   81
CONECT   33   34   35
CONECT   34   82   83   84
CONECT   35   36   85   86
CONECT   36   87   88
END

HMDB0037780
     RDKit          3D
Ganoderiol G
 88 91  0  0  0  0  0  0  0  0999 V2000
   -3.6623   -3.3763   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0416   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -1.5067    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.6267    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    0.5968    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5221    1.3327    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    0.7486    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    1.2442   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    2.7899    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    3.4125    1.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    3.5763    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    2.7188   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    1.4379    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    1.8355    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    0.6069   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.6680    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.1496    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.4915    1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.2519    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.1942    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.8381   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -1.8802   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -2.6733   -1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.3008   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -0.2656   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.1955   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -0.8316   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    1.0558    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    0.3431    1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5774    1.6412    0.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    2.2359    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    2.9387    1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -1.0993   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -2.3876   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.0013   -1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.1002   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -3.9100   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -3.8000   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -3.6437   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -2.2800    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759   -0.3223    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   -1.1786    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.2668   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1587    1.4589    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445    0.5881    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198   -0.1717    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.0107   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    0.4141   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    2.1729   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    3.9871    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    4.4297   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    3.2508   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.5310   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.9824    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    2.6736    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    2.0687    2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -2.8596    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.3191    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -3.2820    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.6271    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.7430    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.7692    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.8240    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.0237   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -2.6422    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -2.0780   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -3.0165   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -3.6344   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.9640    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1940   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.6432   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.6058   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286    0.8519   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410   -1.5402    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.7297    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.5737    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671    0.8193    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7430   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    2.9483   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.0068    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    3.8320    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.3872   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -3.2996   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -2.4001   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.3889   -2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.4803   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.6365   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    1.9049   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

Synonyms

Value	Source
24,25,26-Trihydroxy-7a-methoxy-8-lanosten-3-one	HMDB

Molecular Formula

C₃₁H₅₂O₅

Average Mass

504.7416

Monoisotopic Mass

504.381474774

IUPAC Name

9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

Traditional Name

9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H52O5/c1-19(9-10-25(34)31(7,35)18-32)20-11-16-30(6)26-21(12-15-29(20,30)5)28(4)14-13-24(33)27(2,3)23(28)17-22(26)36-8/h19-20,22-23,25,32,34-35H,9-18H2,1-8H3

InChI Key

YOMOWVJLKFVSNZ-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0035 g/L	ALOGPS
logP	5.08	ALOGPS
logP	4.5	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-3.1	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	143.88 m³·mol⁻¹	ChemAxon
Polarizability	59.81 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bl-5002900000-6ba17fb307cb5e440d21	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00lr-1102029000-561608b1ed82ffb03932	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-1001950000-bc8e7e5c6b9eb3b4e846	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052s-3104910000-9d9015f0d149cdb47309	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-7028900000-4d9ac3ac0e0d3247424d	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3000790000-a109447e53491f977fed	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3001910000-c935ccbaf61bbaf595ac	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pi0-9200500000-faef4337f279c6be32ab	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000190000-8402b6ed41c602a5226a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-4200980000-94087817aba9c49786bf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9103620000-c1b7650fef3c13117a8a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mo-0902820000-1e2d4e5f01dcd3b5536b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-6912500000-fc97facae84ec1ff8929	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9308100000-0282b0392b473782f898	2021-09-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Pleurotus ostreatus	FooDB	31437929
Plant		Agaricus bisporus	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0037780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016922

KNApSAcK ID

C00023863

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

15602268

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 G (MMDBc0003143)

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Structure for #<Metabolite:0x00005634c2b5b9c0>

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