Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:02:26 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037781

Secondary Accession Numbers

HMDB37781

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. Based on a literature review a significant number of articles have been published on Ganoderiol C.

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
   -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
  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
  2 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 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>
HMDB0037781

> <DATABASE_NAME>
hmdb

> <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
    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
  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
  2 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 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
  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
  2 41  1  0
  2 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₂H₅₄O₅

Average Molecular Weight

518.7682

Monoisotopic Molecular Weight

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

114567-44-1

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

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037781)

Source

Endogenous

Endogenous (HMDB: HMDB0037781)

Plant

Plant (HMDB: HMDB0037781)

Animal

Animal (HMDB: HMDB0037781)

Exogenous

Food

Food (HMDB: HMDB0037781)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0037781)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037781)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037781)

Lipid metabolism pathway (HMDB: HMDB0037781)

Cellular process

Cell signaling (HMDB: HMDB0037781)

Biochemical process

Lipid transport (HMDB: HMDB0037781)

Role

Biological role

Energy source (HMDB: HMDB0037781)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037781)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.716	31661259
DarkChem	[M-H]-	212.218	31661259
DeepCCS	[M+H]+	228.397	30932474
DeepCCS	[M-H]-	226.002	30932474
DeepCCS	[M-2H]-	258.886	30932474
DeepCCS	[M+Na]+	234.31	30932474
AllCCS	[M+H]+	225.5	32859911
AllCCS	[M+H-H2O]+	224.1	32859911
AllCCS	[M+NH4]+	226.7	32859911
AllCCS	[M+Na]+	227.1	32859911
AllCCS	[M-H]-	218.8	32859911
AllCCS	[M+Na-2H]-	222.2	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.65 minutes	32390414
Predicted by Siyang on May 30, 2022	18.3053 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3233.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	253.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	910.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	920.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1510.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	616.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1745.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	586.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	511.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	159.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	495.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol C	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2	3119.3	Standard polar	33892256
Ganoderiol C	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2	3776.5	Standard non polar	33892256
Ganoderiol C	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2	4002.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderiol C,1TMS,isomer #1	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO)C1(C)CC2	4070.2	Semi standard non polar	33892256
Ganoderiol C,1TMS,isomer #2	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C)C1(C)CC2	4083.2	Semi standard non polar	33892256
Ganoderiol C,1TMS,isomer #3	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C)C1(C)CC2	4062.2	Semi standard non polar	33892256
Ganoderiol C,1TMS,isomer #4	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2	3958.7	Semi standard non polar	33892256
Ganoderiol C,2TMS,isomer #1	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1(C)CC2	4052.5	Semi standard non polar	33892256
Ganoderiol C,2TMS,isomer #2	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1(C)CC2	4029.6	Semi standard non polar	33892256
Ganoderiol C,2TMS,isomer #3	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO)C1(C)CC2	3901.5	Semi standard non polar	33892256
Ganoderiol C,2TMS,isomer #4	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2	4069.9	Semi standard non polar	33892256
Ganoderiol C,2TMS,isomer #5	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C)C1(C)CC2	3919.8	Semi standard non polar	33892256
Ganoderiol C,2TMS,isomer #6	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C)C1(C)CC2	3888.6	Semi standard non polar	33892256
Ganoderiol C,3TMS,isomer #1	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2	4079.0	Semi standard non polar	33892256
Ganoderiol C,3TMS,isomer #2	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO)O[Si](C)(C)C)C1(C)CC2	3908.9	Semi standard non polar	33892256
Ganoderiol C,3TMS,isomer #3	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(O)CO[Si](C)(C)C)C1(C)CC2	3875.0	Semi standard non polar	33892256
Ganoderiol C,3TMS,isomer #4	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2	3931.1	Semi standard non polar	33892256
Ganoderiol C,4TMS,isomer #1	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2	3924.0	Semi standard non polar	33892256
Ganoderiol C,4TMS,isomer #1	CCOC1CC2C(C)(C)C(O[Si](C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)O[Si](C)(C)C)C1(C)CC2	3722.2	Standard non polar	33892256
Ganoderiol C,1TBDMS,isomer #1	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1(C)CC2	4286.3	Semi standard non polar	33892256
Ganoderiol C,1TBDMS,isomer #2	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4303.4	Semi standard non polar	33892256
Ganoderiol C,1TBDMS,isomer #3	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4275.1	Semi standard non polar	33892256
Ganoderiol C,1TBDMS,isomer #4	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2	4163.0	Semi standard non polar	33892256
Ganoderiol C,2TBDMS,isomer #1	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4489.6	Semi standard non polar	33892256
Ganoderiol C,2TBDMS,isomer #2	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4472.3	Semi standard non polar	33892256
Ganoderiol C,2TBDMS,isomer #3	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO)C1(C)CC2	4332.5	Semi standard non polar	33892256
Ganoderiol C,2TBDMS,isomer #4	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4501.0	Semi standard non polar	33892256
Ganoderiol C,2TBDMS,isomer #5	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4356.3	Semi standard non polar	33892256
Ganoderiol C,2TBDMS,isomer #6	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4316.5	Semi standard non polar	33892256
Ganoderiol C,3TBDMS,isomer #1	CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4739.4	Semi standard non polar	33892256
Ganoderiol C,3TBDMS,isomer #2	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4571.9	Semi standard non polar	33892256
Ganoderiol C,3TBDMS,isomer #3	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(O)CO[Si](C)(C)C(C)(C)C)C1(C)CC2	4548.3	Semi standard non polar	33892256
Ganoderiol C,3TBDMS,isomer #4	CCOC1CC2C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1(C)CC2	4590.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbi-8001940000-28433b8e79a934ef7eca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderiol C GC-MS (2 TMS) - 70eV, Positive	splash10-00kb-1001019000-ce687a869b5b9e1e5cb2	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Positive-QTOF	splash10-0gb9-1001690000-3fb7f2769e4653d2b898	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Positive-QTOF	splash10-0gx0-4102930000-bb7849bac7be84f15b37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Positive-QTOF	splash10-0a4i-4109810000-ff3f024362a600a9d985	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Negative-QTOF	splash10-014i-3000790000-1172cb1b1c7285f4aea5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Negative-QTOF	splash10-00n3-3000910000-fe20afacc84ac86dcfd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Negative-QTOF	splash10-0ab9-6200900000-9289c9c33d10fd240f8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Negative-QTOF	splash10-014i-0000090000-ace6a872d31c696be50f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Negative-QTOF	splash10-014i-5200980000-7060eb81dee334188079	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Negative-QTOF	splash10-0aor-9101720000-99a51599191539753a53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 10V, Positive-QTOF	splash10-000x-0901750000-0fb9ded75161f1d3fb75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 20V, Positive-QTOF	splash10-0a4u-7911820000-f7c9515896a2be376116	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderiol C 40V, Positive-QTOF	splash10-0006-9116000000-e4f0841c3f4d0659829a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016923

KNApSAcK ID

C00023859

Chemspider ID

78444032

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

172728

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863571

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ganoderiol C (HMDB0037781)

MOL for HMDB0037781 (Ganoderiol C)

3D MOL for HMDB0037781 (Ganoderiol C)

3D SDF for HMDB0037781 (Ganoderiol C)

3D-SDF for HMDB0037781 (Ganoderiol C)

PDB for HMDB0037781 (Ganoderiol C)

3D PDB for HMDB0037781 (Ganoderiol C)

SMILES for HMDB0037781 (Ganoderiol C)

INCHI for HMDB0037781 (Ganoderiol C)

Structure for HMDB0037781 (Ganoderiol C)

3D Structure for HMDB0037781 (Ganoderiol C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra