MiMeDB: Showing metabocard for Ganoderiol C (MMDBc0006559)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:42:43 UTC

Update Date

2024-04-30 19:33:58 UTC

Metabolite ID

MMDBc0006559

Metabolite Identification

Common Name

Ganoderiol C

Description

Ganoderiol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol C 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 05061310012D          

 37 40  0  0  0  0            999 V2000
    2.6753    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37  9  1  0  0  0  0
 37 23  1  0  0  0  0
M  END

HMDB0037781
     RDKit          3D
Ganoderiol C
 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.6739   -1.2609    4.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.0678    3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.2716    2.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    0.7191    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.1588    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.8997   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    0.9629   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    2.2561   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525    0.9601   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.2059   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -0.0197   -3.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -1.5626   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -1.5749   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -0.3686   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -0.3194   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4146   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.3645    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.7908    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    1.7087    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.5159   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.1070   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.1334    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.8483   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.8123    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.0643   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.9132   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562   -0.1522   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -1.1064   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.6219   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.2864   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6405    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -0.2597    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377   -1.3266    0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.4092    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.7857    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.5858    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.3069   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0877   -0.9473    5.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737   -1.9193    3.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    0.2477    4.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.7517    3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.5890    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    0.7128    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327    2.2717    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    1.7375   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468    3.0174   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7596   -0.0202    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4099   -1.8610   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.4946   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8857   -1.1754   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.6426   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.3918   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    1.3285    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    2.6197    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    2.1050    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    1.3026   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    2.6319   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    1.9666   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.6322   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.7235    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -1.4296   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -1.3707    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -2.2285    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -2.7142    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    0.5533    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.6791   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -1.7694   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7525    0.6727   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.3601   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    2.4556   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -0.5970    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101    0.4049    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7770   -1.8648    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2363   -0.1703    2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.3423    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -2.1715   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -2.3022   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.0279   -1.9313 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
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 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  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 17  4  1  0
 34 18  1  0
 14  6  1  0
 37 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
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  4 43  1  0
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 35 85  1  0
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 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
M  END


  Mrv0541 05061310012D          

 37 40  0  0  0  0            999 V2000
    2.6753    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37  9  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006559

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC1CC2C(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/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3

> <INCHI_KEY>
NBPAZLNDCXUMSM-UHFFFAOYSA-N

> <FORMULA>
C32H54O5

> <MOLECULAR_WEIGHT>
518.7682

> <EXACT_MASS>
518.397124838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.178995540315455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-ethoxy-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>
5.59

> <JCHEM_LOGP>
4.851974840666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579268393660769

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.189671190919626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1028507388909476

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
148.629

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethoxy-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

$$$$

HMDB0037781
     RDKit          3D
Ganoderiol C
 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.6739   -1.2609    4.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.0678    3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.2716    2.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    0.7191    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.1588    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.8997   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    0.9629   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    2.2561   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525    0.9601   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.2059   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -0.0197   -3.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -1.5626   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -1.5749   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -0.3686   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -0.3194   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4146   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.3645    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.7908    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    1.7087    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.5159   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.1070   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.1334    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.8483   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.8123    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.0643   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4562   -0.1522   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -1.1064   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.6219   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.2864   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6405    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0037   -1.5858    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.3069   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5541    2.0323   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5542   -2.3123   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4099   -1.8610   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.4946   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.6121    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.1754   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.6426   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.3918   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    1.3285    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    2.6197    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    2.1050    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    1.3026   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    2.6319   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    1.9666   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.6322   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.7235    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -1.4296   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -1.3707    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -2.2285    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -2.7142    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    0.5533    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.6791   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -1.7694   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -1.3712   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.5062   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -2.0224   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    2.3125   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.6727   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.3601   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    2.4556   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -0.5970    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101    0.4049    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.6210    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -1.8648    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -0.6889    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6064   -2.3022   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.0279   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 37 91  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       4.994   2.864   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.709  -4.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.987   1.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.438  -6.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.548  -4.347   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  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.964  -6.568   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      -1.128  -2.921   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.277  -6.508   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9    1   37                                                       
CONECT   10   11   20                                                       
CONECT   11   10   26                                                       
CONECT   12   17   21                                                       
CONECT   13   16   22                                                       
CONECT   14   15   25                                                       
CONECT   15   14   29                                                       
CONECT   16   13   30                                                       
CONECT   17   12   31                                                       
CONECT   18   23   24                                                       
CONECT   19   32   33                                                       
CONECT   20    2   10   21                                                  
CONECT   21   12   20   30                                                  
CONECT   22   13   27   29                                                  
CONECT   23   18   27   37                                                  
CONECT   24   18   28   29                                                  
CONECT   25   14   28   34                                                  
CONECT   26   11   32   35                                                  
CONECT   27   22   23   31                                                  
CONECT   28    3    4   24   25                                             
CONECT   29    5   15   22   24                                             
CONECT   30    6   16   21   31                                             
CONECT   31    7   17   27   30                                             
CONECT   32    8   19   26   36                                             
CONECT   33   19                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   32                                                            
CONECT   37    9   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037781
HETATM    1  C1  UNL     1      -3.674  -1.261   4.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.219  -0.068   3.712  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.295  -0.272   2.377  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.924   0.719   1.525  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.183   1.159   0.796  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.183   0.900  -0.664  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.579   0.963  -1.211  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.798   2.256  -1.996  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.652   0.960  -0.126  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.896  -0.206  -2.073  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.390  -0.020  -3.151  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.591  -1.563  -1.575  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.313  -1.575  -0.765  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.495  -0.369  -1.100  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.379  -0.319  -2.620  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.144  -0.415  -0.471  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.843   0.365   0.584  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.427   0.791   0.681  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.283   1.709   1.855  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.061   1.516  -0.525  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.480   1.107  -0.770  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.804   0.133   0.341  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.867  -0.848  -0.111  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.202  -1.812   0.989  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.102  -0.064  -0.488  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.210  -0.913  -0.982  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.456  -0.152  -1.396  1.00  0.00           C  
HETATM   28  O3  UNL     1       7.387  -1.106  -1.837  1.00  0.00           O  
HETATM   29  C26 UNL     1       7.110   0.622  -0.310  1.00  0.00           C  
HETATM   30  C27 UNL     1       8.358   1.286  -0.904  1.00  0.00           C  
HETATM   31  O4  UNL     1       6.351   1.640   0.244  1.00  0.00           O  
HETATM   32  C28 UNL     1       7.560  -0.260   0.844  1.00  0.00           C  
HETATM   33  O5  UNL     1       8.338  -1.327   0.401  1.00  0.00           O  
HETATM   34  C29 UNL     1       0.510  -0.409   0.750  1.00  0.00           C  
HETATM   35  C30 UNL     1       0.563  -0.786   2.242  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.004  -1.586   0.004  1.00  0.00           C  
HETATM   37  C32 UNL     1      -1.109  -1.307  -0.986  1.00  0.00           C  
HETATM   38  H1  UNL     1      -2.761  -1.886   4.693  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.088  -0.947   5.496  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.374  -1.919   3.954  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.274   0.248   4.142  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.957   0.752   3.970  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.581   1.589   2.116  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.091   0.713   1.250  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.333   2.272   0.924  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.597   1.738  -1.145  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.147   3.017  -1.251  1.00  0.00           H  
HETATM   48  H11 UNL     1      -6.554   2.032  -2.766  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.845   2.655  -2.418  1.00  0.00           H  
HETATM   50  H13 UNL     1      -7.617   1.079  -0.708  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.760  -0.020   0.367  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.616   1.830   0.528  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.554  -2.312  -2.408  1.00  0.00           H  
HETATM   54  H17 UNL     1      -6.410  -1.861  -0.885  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.755  -2.495  -1.028  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.516  -1.612   0.316  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.886  -1.175  -3.110  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.727   0.643  -3.047  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.300  -0.392  -2.930  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.644   1.329   2.809  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.900   2.620   1.611  1.00  0.00           H  
HETATM   62  H25 UNL     1       0.747   2.105   1.979  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.584   1.303  -1.403  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.087   2.632  -0.345  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.202   1.967  -0.744  1.00  0.00           H  
HETATM   66  H29 UNL     1       1.631   0.632  -1.760  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.253   0.723   1.166  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.588  -1.430  -1.000  1.00  0.00           H  
HETATM   69  H32 UNL     1       3.084  -1.371   2.003  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.216  -2.228   0.968  1.00  0.00           H  
HETATM   71  H34 UNL     1       2.528  -2.714   0.971  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.362   0.553   0.401  1.00  0.00           H  
HETATM   73  H36 UNL     1       3.837   0.679  -1.282  1.00  0.00           H  
HETATM   74  H37 UNL     1       5.489  -1.769  -0.372  1.00  0.00           H  
HETATM   75  H38 UNL     1       4.841  -1.371  -1.956  1.00  0.00           H  
HETATM   76  H39 UNL     1       6.230   0.506  -2.244  1.00  0.00           H  
HETATM   77  H40 UNL     1       7.116  -2.022  -1.605  1.00  0.00           H  
HETATM   78  H41 UNL     1       8.113   2.313  -1.270  1.00  0.00           H  
HETATM   79  H42 UNL     1       8.753   0.673  -1.747  1.00  0.00           H  
HETATM   80  H43 UNL     1       9.166   1.360  -0.148  1.00  0.00           H  
HETATM   81  H44 UNL     1       6.409   2.456  -0.318  1.00  0.00           H  
HETATM   82  H45 UNL     1       6.646  -0.597   1.374  1.00  0.00           H  
HETATM   83  H46 UNL     1       8.110   0.405   1.543  1.00  0.00           H  
HETATM   84  H47 UNL     1       8.884  -1.621   1.192  1.00  0.00           H  
HETATM   85  H48 UNL     1       0.777  -1.865   2.288  1.00  0.00           H  
HETATM   86  H49 UNL     1      -0.486  -0.689   2.672  1.00  0.00           H  
HETATM   87  H50 UNL     1       1.236  -0.170   2.823  1.00  0.00           H  
HETATM   88  H51 UNL     1      -0.439  -2.342   0.724  1.00  0.00           H  
HETATM   89  H52 UNL     1       0.759  -2.172  -0.552  1.00  0.00           H  
HETATM   90  H53 UNL     1      -1.606  -2.302  -1.190  1.00  0.00           H  
HETATM   91  H54 UNL     1      -0.642  -1.028  -1.931  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4
CONECT    4    5   17   43
CONECT    5    6   44   45
CONECT    6    7   14   46
CONECT    7    8    9   10
CONECT    8   47   48   49
CONECT    9   50   51   52
CONECT   10   11   11   12
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   16
CONECT   15   57   58   59
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19   20   34
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   34   67
CONECT   23   24   25   68
CONECT   24   69   70   71
CONECT   25   26   72   73
CONECT   26   27   74   75
CONECT   27   28   29   76
CONECT   28   77
CONECT   29   30   31   32
CONECT   30   78   79   80
CONECT   31   81
CONECT   32   33   82   83
CONECT   33   84
CONECT   34   35   36
CONECT   35   85   86   87
CONECT   36   37   88   89
CONECT   37   90   91
END

HMDB0037781
     RDKit          3D
Ganoderiol C
 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.6739   -1.2609    4.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.0678    3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.2716    2.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236    0.7191    1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    1.1588    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    0.8997   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    0.9629   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976    2.2561   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525    0.9601   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -0.2059   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904   -0.0197   -3.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -1.5626   -1.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3126   -1.5749   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -0.3686   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -0.3194   -2.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4146   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.3645    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.7908    0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    1.7087    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.5159   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    1.1070   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.1334    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.8483   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.8123    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -0.0643   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.9132   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562   -0.1522   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -1.1064   -1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.6219   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    1.2864   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.6405    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   -0.2597    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377   -1.3266    0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.4092    0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.7857    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.5858    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.3069   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.8857    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877   -0.9473    5.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737   -1.9193    3.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    0.2477    4.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.7517    3.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    1.5890    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0906    0.7128    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327    2.2717    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974    1.7375   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468    3.0174   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5541    2.0323   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    2.6555   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173    1.0794   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -0.0202    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163    1.8300    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542   -2.3123   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4099   -1.8610   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.4946   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -1.6121    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857   -1.1754   -3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    0.6426   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.3918   -2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    1.3285    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999    2.6197    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468    2.1050    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    1.3026   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    2.6319   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    1.9666   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    0.6322   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.7235    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -1.4296   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -1.3707    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -2.2285    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -2.7142    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    0.5533    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    0.6791   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -1.7694   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411   -1.3712   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    0.5062   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -2.0224   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    2.3125   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.6727   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1661    1.3601   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4094    2.4556   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -0.5970    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101    0.4049    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.6210    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770   -1.8648    2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -0.6889    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.1703    2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -2.3423    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -2.1715   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -2.3022   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -1.0279   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
7a-Ethoxy-24,25,26-trihydroxy-8-lanosten-3-one	HMDB

Molecular Formula

C₃₂H₅₄O₅

Average Mass

518.7682

Monoisotopic Mass

518.397124838

IUPAC Name

9-ethoxy-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-ethoxy-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

CCOC1CC2C(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/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3

InChI Key

NBPAZLNDCXUMSM-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	0.0029 g/L	ALOGPS
logP	5.59	ALOGPS
logP	4.85	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	8	ChemAxon
Refractivity	148.63 m³·mol⁻¹	ChemAxon
Polarizability	62.18 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	splash10-0fbi-8001940000-28433b8e79a934ef7eca	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00kb-1001019000-ce687a869b5b9e1e5cb2	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-1001690000-3fb7f2769e4653d2b898	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gx0-4102930000-bb7849bac7be84f15b37	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4109810000-ff3f024362a600a9d985	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3000790000-1172cb1b1c7285f4aea5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00n3-3000910000-fe20afacc84ac86dcfd5	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-6200900000-9289c9c33d10fd240f8f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-ace6a872d31c696be50f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-5200980000-7060eb81dee334188079	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9101720000-99a51599191539753a53	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-0901750000-0fb9ded75161f1d3fb75	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4u-7911820000-f7c9515896a2be376116	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9116000000-e4f0841c3f4d0659829a	2021-09-24	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	DFC codes
Plant		Agaricus bisporus	FooDB	DFC codes

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0037781

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016923

KNApSAcK ID

C00023859

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

15602259

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 C (MMDBc0006559)

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