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 21:03:50 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036000

Secondary Accession Numbers

HMDB36000

Metabolite Identification

Common Name

Epoxyganoderiol B

Description

Epoxyganoderiol B 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 Epoxyganoderiol B.

Structure

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


  Mrv0541 05061308502D          

 33 37  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 22  9  2  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 33 30  1  0  0  0  0
M  END

HMDB0036000
     RDKit          3D
Epoxyganoderiol B
 79 83  0  0  0  0  0  0  0  0999 V2000
    2.6915   -1.6642   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.1734    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.6028   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    0.3495    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -1.0017    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -1.6416   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   -1.1124    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781   -2.1810    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0378    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581    0.3457    1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.1041   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.2131   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.1387   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.1180   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    2.1791   -2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.9191   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.1334   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    0.9347   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    0.3998    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.3238    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    0.1725    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987   -0.0735   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -1.7937    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -2.4553    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -2.4302    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.7450    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.3848    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.5154    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    0.4565    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.8240    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.6837    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.3819   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.6062   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.1610    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.1908   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.9132   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -0.0329    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.6904   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.4671   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.6670    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.0931    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.6149    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -2.9807    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -2.5597    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.6442    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.5021   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    0.8167   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    1.2264    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.6655   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.2658   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.5243   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0709   -3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.9952   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    2.3341   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.6908   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    3.0721   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    1.4731   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    0.3078   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.9407   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    1.2944    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277   -0.6958    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    0.7290    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261    0.8728    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    0.9751   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7348   -0.2171    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -0.8216   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.4963   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -3.4883    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.7725   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -2.4268    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.4604    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -1.1771    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.0990    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.4896    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.5846    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    2.7795    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.4470   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    3.3213   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    3.2087   -0.2003 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
  9 10  1  0
  2 11  1  0
 11 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
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  5  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END


  Mrv0541 05061308502D          

 33 37  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 22  9  2  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 16  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  2  0  0  0  0
 33 25  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036000

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

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

> <INCHI_KEY>
XOBQAKLXNUVCPN-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77262534495276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
5.882633365

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.635200826221

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.294097194671153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1075610209620255

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
135.22019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036000
     RDKit          3D
Epoxyganoderiol B
 79 83  0  0  0  0  0  0  0  0999 V2000
    2.6915   -1.6642   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.1734    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.6028   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    0.3495    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -1.0017    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -1.6416   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   -1.1124    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781   -2.1810    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0378    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581    0.3457    1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.1041   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.2131   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.1387   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.1180   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    2.1791   -2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.9191   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.1334   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    0.9347   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    0.3998    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.3238    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    0.1725    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987   -0.0735   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -1.7937    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -2.4553    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -2.4302    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.7450    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.3848    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.5154    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    0.4565    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.8240    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.6837    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.3819   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.6062   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.1610    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.1908   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.9132   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -0.0329    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.6904   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.4671   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.6670    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.0931    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.6149    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -2.9807    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -2.5597    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.6442    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.5021   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    0.8167   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    1.2264    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.6655   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.2658   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.5243   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0709   -3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.9952   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    2.3341   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.6908   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    3.0721   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    1.4731   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    0.3078   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.9407   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    1.2944    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277   -0.6958    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    0.7290    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261    0.8728    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    0.9751   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7348   -0.2171    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -0.8216   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.4963   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -3.4883    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.7725   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -2.4268    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.4604    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -1.1771    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.0990    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.4896    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.5846    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    2.7795    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.4470   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    3.3213   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    3.2087   -0.2003 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
  9 10  1  0
  2 11  1  0
 11 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
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  5  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.880   3.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.983   2.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.556   2.085   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.802   0.838   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.767   0.559   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   11   19                                                       
CONECT    9   10   22                                                       
CONECT   10    9   23                                                       
CONECT   11    8   25                                                       
CONECT   12   16   20                                                       
CONECT   13   17   21                                                       
CONECT   14   15   24                                                       
CONECT   15   14   27                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   30   31                                                       
CONECT   19    1    8   20                                                  
CONECT   20   12   19   28                                                  
CONECT   21   13   22   27                                                  
CONECT   22    9   21   29                                                  
CONECT   23   10   26   27                                                  
CONECT   24   14   26   32                                                  
CONECT   25   11   30   33                                                  
CONECT   26    2    3   23   24                                             
CONECT   27    4   15   21   23                                             
CONECT   28    5   17   20   29                                             
CONECT   29    6   16   22   28                                             
CONECT   30    7   18   25   33                                             
CONECT   31   18                                                            
CONECT   32   24                                                            
CONECT   33   25   30                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0036000
HETATM    1  C1  UNL     1       2.692  -1.664  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.420  -0.173   0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.621   0.603  -0.204  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.778   0.349   0.707  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.376  -1.002   0.748  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.931  -1.642  -0.328  1.00  0.00           O  
HETATM    7  C6  UNL     1       6.849  -1.112   0.603  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.578  -2.181   1.439  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.761  -0.038   0.141  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.558   0.346   1.224  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.199   0.104  -0.664  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.249  -0.213  -2.147  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.268  -0.139  -2.395  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.664   1.118  -1.601  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.788   2.179  -2.673  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.956   0.919  -0.917  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.127   1.133  -1.492  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.416   0.935  -0.811  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.382   0.400   0.563  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.659  -0.324   0.870  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.287   0.172   2.174  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.699  -0.073  -0.203  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.467  -1.794   0.962  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.188  -2.455   1.680  1.00  0.00           O  
HETATM   25  C22 UNL     1      -4.405  -2.430   0.181  1.00  0.00           C  
HETATM   26  C23 UNL     1      -3.069  -1.745   0.320  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.145  -0.385   0.907  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.038  -0.515   2.417  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.996   0.456   0.472  1.00  0.00           C  
HETATM   30  C27 UNL     1      -1.026   0.824   1.289  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.048   1.684   0.767  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.496   1.382  -0.636  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.252   2.606  -1.090  1.00  0.00           C  
HETATM   34  H1  UNL     1       2.928  -2.161   0.911  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.715  -2.191  -0.349  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.360  -1.913  -0.882  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.177  -0.033   1.178  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.365   1.690  -0.047  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.001   0.467  -1.255  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.492   0.667   1.783  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.617   1.093   0.517  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.016  -1.615   1.647  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.880  -2.981   1.743  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.391  -2.560   0.788  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.009  -1.644   2.322  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.470  -0.502  -0.604  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.337   0.817  -0.367  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.331   1.226   1.568  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.443  -0.665  -0.283  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.553  -1.266  -2.326  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.791   0.524  -2.737  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.500  -0.071  -3.455  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.721  -0.995  -1.880  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.168   2.334  -3.215  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.435   1.691  -3.470  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.330   3.072  -2.381  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.186   1.473  -2.516  1.00  0.00           H  
HETATM   58  H25 UNL     1      -5.031   0.308  -1.521  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.934   1.941  -0.862  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.358   1.294   1.257  1.00  0.00           H  
HETATM   61  H28 UNL     1      -6.728  -0.696   2.718  1.00  0.00           H  
HETATM   62  H29 UNL     1      -5.552   0.729   2.783  1.00  0.00           H  
HETATM   63  H30 UNL     1      -7.126   0.873   1.982  1.00  0.00           H  
HETATM   64  H31 UNL     1      -6.702   0.975  -0.566  1.00  0.00           H  
HETATM   65  H32 UNL     1      -7.735  -0.217   0.228  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.650  -0.822  -1.027  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.696  -2.496  -0.906  1.00  0.00           H  
HETATM   68  H35 UNL     1      -4.308  -3.488   0.496  1.00  0.00           H  
HETATM   69  H36 UNL     1      -2.597  -1.772  -0.680  1.00  0.00           H  
HETATM   70  H37 UNL     1      -2.420  -2.427   0.946  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.983   0.460   2.923  1.00  0.00           H  
HETATM   72  H39 UNL     1      -2.169  -1.177   2.626  1.00  0.00           H  
HETATM   73  H40 UNL     1      -3.932  -1.099   2.788  1.00  0.00           H  
HETATM   74  H41 UNL     1      -1.035   0.490   2.321  1.00  0.00           H  
HETATM   75  H42 UNL     1       0.979   1.585   1.401  1.00  0.00           H  
HETATM   76  H43 UNL     1      -0.201   2.779   0.886  1.00  0.00           H  
HETATM   77  H44 UNL     1       1.994   2.447  -1.859  1.00  0.00           H  
HETATM   78  H45 UNL     1       0.482   3.321  -1.516  1.00  0.00           H  
HETATM   79  H46 UNL     1       1.604   3.209  -0.200  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   11   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6    7
CONECT    7    8    9
CONECT    8   43   44   45
CONECT    9   10   46   47
CONECT   10   48
CONECT   11   12   32   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   16   32
CONECT   15   54   55   56
CONECT   16   17   17   29
CONECT   17   18   57
CONECT   18   19   58   59
CONECT   19   20   27   60
CONECT   20   21   22   23
CONECT   21   61   62   63
CONECT   22   64   65   66
CONECT   23   24   24   25
CONECT   25   26   67   68
CONECT   26   27   69   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   30
CONECT   30   31   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   77   78   79
END

HMDB0036000
     RDKit          3D
Epoxyganoderiol B
 79 83  0  0  0  0  0  0  0  0999 V2000
    2.6915   -1.6642   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.1734    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.6028   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    0.3495    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761   -1.0017    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9314   -1.6416   -0.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   -1.1124    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781   -2.1810    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0378    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581    0.3457    1.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.1041   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -0.2131   -2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.1387   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    1.1180   -1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    2.1791   -2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    0.9191   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269    1.1334   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    0.9347   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    0.3998    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591   -0.3238    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865    0.1725    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987   -0.0735   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -1.7937    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879   -2.4553    1.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -2.4302    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.7450    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.3848    0.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.5154    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    0.4565    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    0.8240    1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.6837    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    1.3819   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.6062   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -2.1610    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.1908   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -1.9132   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -0.0329    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    1.6904   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.4671   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.6670    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.0931    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.6149    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -2.9807    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -2.5597    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086   -1.6442    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703   -0.5021   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3370    0.8167   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    1.2264    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.6655   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.2658   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.5243   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.0709   -3.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -0.9952   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    2.3341   -3.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    1.6908   -3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    3.0721   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    1.4731   -2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    0.3078   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.9407   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    1.2944    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277   -0.6958    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    0.7290    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261    0.8728    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7020    0.9751   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7348   -0.2171    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -0.8216   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.4963   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -3.4883    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.7725   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -2.4268    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.4604    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -1.1771    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9316   -1.0990    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352    0.4896    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    1.5846    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    2.7795    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.4470   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    3.3213   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    3.2087   -0.2003 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
  9 10  1  0
  2 11  1  0
 11 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
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7  5  1  0
 32 11  1  0
 32 14  1  0
 29 16  1  0
 27 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24S,25S-Epoxy-26-hydroxylanosta-7,9(11)-dien-3-one	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

Traditional Name

14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

CAS Registry Number

114020-57-4

SMILES

CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

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

InChI Key

XOBQAKLXNUVCPN-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
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Cyclic ketone
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036000)

Source

Endogenous

Endogenous (HMDB: HMDB0036000)

Plant

Plant (HMDB: HMDB0036000)

Animal

Animal (HMDB: HMDB0036000)

Exogenous

Food

Food (HMDB: HMDB0036000)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0036000)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036000)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036000)

Lipid metabolism pathway (HMDB: HMDB0036000)

Cellular process

Cell signaling (HMDB: HMDB0036000)

Biochemical process

Lipid transport (HMDB: HMDB0036000)

Role

Biological role

Energy source (HMDB: HMDB0036000)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036000)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00097 g/L	ALOGPS
logP	6.6	ALOGPS
logP	5.88	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.22 m³·mol⁻¹	ChemAxon
Polarizability	54.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.519	31661259
DarkChem	[M-H]-	201.94	31661259
DeepCCS	[M-2H]-	243.223	30932474
DeepCCS	[M+Na]+	218.451	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.3	32859911
AllCCS	[M+NH4]+	217.9	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	214.4	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	219.3	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.	9.35 minutes	32390414
Predicted by Siyang on May 30, 2022	22.9502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3415.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	550.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	279.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	213.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1126.2 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	1098.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1857.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	621.1 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	1963.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	743.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	530.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	682.0 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epoxyganoderiol B	CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3850.2	Standard polar	33892256
Epoxyganoderiol B	CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3290.3	Standard non polar	33892256
Epoxyganoderiol B	CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3776.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epoxyganoderiol B,1TMS,isomer #1	CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3628.9	Semi standard non polar	33892256
Epoxyganoderiol B,1TMS,isomer #2	CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3581.8	Semi standard non polar	33892256
Epoxyganoderiol B,2TMS,isomer #1	CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3562.0	Semi standard non polar	33892256
Epoxyganoderiol B,2TMS,isomer #1	CC(CCC1OC1(C)CO[Si](C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C	3459.1	Standard non polar	33892256
Epoxyganoderiol B,1TBDMS,isomer #1	CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3858.1	Semi standard non polar	33892256
Epoxyganoderiol B,1TBDMS,isomer #2	CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	3801.7	Semi standard non polar	33892256
Epoxyganoderiol B,2TBDMS,isomer #1	CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	4028.0	Semi standard non polar	33892256
Epoxyganoderiol B,2TBDMS,isomer #1	CC(CCC1OC1(C)CO[Si](C)(C)C(C)(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C	3845.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epoxyganoderiol B GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-2117900000-a9311d060cd7cd417952	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epoxyganoderiol B GC-MS (1 TMS) - 70eV, Positive	splash10-03di-3315970000-76d546c756e359ce1f96	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epoxyganoderiol B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Positive-QTOF	splash10-0a4i-0004900000-b1e3533e3d78235906c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Positive-QTOF	splash10-00n0-1109400000-5d2c583dea1da182a923	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Positive-QTOF	splash10-0554-3029300000-cd22bde8a3d0a430bbdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Negative-QTOF	splash10-0udi-0000900000-5e70f5947389b8cb988d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Negative-QTOF	splash10-0uk9-1000900000-2644a9568f2937e27133	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Negative-QTOF	splash10-0a4i-9001300000-f02c18902910fa51e48a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Positive-QTOF	splash10-0a4i-0105900000-6fda60f33f4fbdf1e9cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Positive-QTOF	splash10-004i-0109300000-fb77ec843fbc5f492b65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Positive-QTOF	splash10-01vk-3497000000-330fd0d5e36ab89598ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 10V, Negative-QTOF	splash10-0udi-0000900000-d4e9cd7a1be97e4ddcfb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 20V, Negative-QTOF	splash10-0udi-2004900000-88da953271a28eecb006	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxyganoderiol B 40V, Negative-QTOF	splash10-004i-1009600000-60b39efef043c00636d1	2021-09-22	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

FDB014809

KNApSAcK ID

Not Available

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

14015436

PDB ID

Not Available

ChEBI ID

172015

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Epoxyganoderiol B (HMDB0036000)

MOL for HMDB0036000 (Epoxyganoderiol B)

3D MOL for HMDB0036000 (Epoxyganoderiol B)

3D SDF for HMDB0036000 (Epoxyganoderiol B)

3D-SDF for HMDB0036000 (Epoxyganoderiol B)

PDB for HMDB0036000 (Epoxyganoderiol B)

3D PDB for HMDB0036000 (Epoxyganoderiol B)

SMILES for HMDB0036000 (Epoxyganoderiol B)

INCHI for HMDB0036000 (Epoxyganoderiol B)

Structure for HMDB0036000 (Epoxyganoderiol B)

3D Structure for HMDB0036000 (Epoxyganoderiol B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra