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

2012-09-12 01:10:48 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039649

Secondary Accession Numbers

HMDB39649

Metabolite Identification

Common Name

Ganoderic acid V1

Description

Ganoderic acid V1, also known as ganoderate V1, 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 Ganoderic acid V1.

Structure

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


  Mrv0541 05061311182D          

 37 40  0  0  0  0            999 V2000
   -2.1100   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    4.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    5.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

HMDB0039649
     RDKit          3D
Ganoderic acid V1
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.1104    0.8301   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    0.2281    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.4691    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   -0.6140   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.0007   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.4308    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -0.1050    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.8200   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.2438   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.2139   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.3382   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.9640   -3.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    0.3972   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.8515   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1264   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -0.7405    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -1.3962    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.8840    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.4082    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.0323   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.8730    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.7834    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.2312    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.2576    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    0.5846    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    0.1973    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    1.0857    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443    0.2520   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657    1.6573   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274   -0.7126   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.1145   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -0.3367   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.0300   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.4484   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    0.3990    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.1091    3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    1.1076    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.0149   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    1.5308   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    1.4012   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.8876    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.7195   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -0.2003   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    1.1160   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -0.0062   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.0633    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.6509    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.2500    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -2.2945    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.3300   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.5181   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -1.1875   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    2.4619   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.2399   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.0422   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.0563   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8465    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.2270    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.2327    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.7399    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -2.7365   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -2.3855    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -2.7470    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.3735    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.1151    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.4035    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    1.6772    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.8116    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    1.6311    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    1.6602   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    1.8523   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.4114   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -1.2871   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -0.2007   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -1.3930   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.1298   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.4609   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    0.0992   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342    2.0146    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 37 79  1  0
M  END


  Mrv0541 05061311182D          

 37 40  0  0  0  0            999 V2000
   -2.1100   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    3.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    4.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    5.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039649

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/b16-9+

> <INCHI_KEY>
FELIGGHUKPABHF-CXUHLZMHSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.6503

> <EXACT_MASS>
514.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.92084480768408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.5813078109999994

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.742319097929517

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4983927329802675

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785779355795218

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
140.02359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039649
     RDKit          3D
Ganoderic acid V1
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.1104    0.8301   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    0.2281    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.4691    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   -0.6140   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.0007   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.4308    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -0.1050    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.8200   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.2438   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.2139   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.3382   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.9640   -3.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    0.3972   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.8515   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1264   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -0.7405    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -1.3962    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.8840    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.4082    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.0323   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.8730    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.7834    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.2312    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.2576    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    0.5846    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    0.1973    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    1.0857    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443    0.2520   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657    1.6573   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274   -0.7126   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.1145   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -0.3367   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.0300   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.4484   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    0.3990    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.1091    3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    1.1076    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.0149   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    1.5308   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    1.4012   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.8876    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.7195   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -0.2003   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    1.1160   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -0.0062   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.0633    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.6509    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.2500    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -2.2945    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.3300   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.5181   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -1.1875   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    2.4619   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.2399   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.0422   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.0563   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8465    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.2270    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.2327    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.7399    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -2.7365   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -2.3855    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -2.7470    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.3735    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.1151    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.4035    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    1.6772    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.8116    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    1.6311    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    1.6602   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    1.8523   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.4114   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -1.2871   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -0.2007   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -1.3930   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.1298   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.4609   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    0.0992   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342    2.0146    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 37 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      -3.939  -3.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.605  -4.351   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.274   1.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.060   0.270   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.220   1.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.524   0.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.430  -0.498   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.474   3.677   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.443   4.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.918   6.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.887   7.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.620   7.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.941  -0.502   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.940  -2.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.274  -1.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.607  -2.044   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.606  -3.584   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.939  -4.355   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.223  -2.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.061  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.526  -1.744   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.003  -3.209   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.548  -5.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.272  -4.353   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.994  -5.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.534   2.687   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.999   2.212   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.464   1.737   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.868   9.216   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.362   8.895   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.330  10.039   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.942   1.038   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.608   0.269   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.606  -1.271   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.272  -2.040   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.271  -3.580   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.063  -4.349   0.000  0.00  0.00           O+0
CONECT    1    2   14   24                                                  
CONECT    2    1   36                                                       
CONECT    3    4   33                                                       
CONECT    4    3    5    6   20                                             
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6   21                                                       
CONECT    8    9   27                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    1   13   15   34                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    4   19   21   35                                             
CONECT   21    7   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   17   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    6    8   26   28                                             
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   11   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    3   32   34                                                  
CONECT   34   14   33   35                                                  
CONECT   35   20   34   36                                                  
CONECT   36    2   35   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0039649
HETATM    1  C1  UNL     1       8.110   0.830  -0.293  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.497   0.228   0.922  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.347  -0.469   0.818  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.736  -0.614  -0.487  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.431  -0.001  -0.771  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.237  -0.431   0.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.470  -0.105   1.468  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.169  -1.820  -0.093  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.048   0.244  -0.615  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.960  -0.214  -2.063  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.505  -0.338  -2.293  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.033  -0.964  -3.245  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.207   0.397  -1.213  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.154   1.852  -1.530  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.566  -0.126  -1.052  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.990  -0.740   0.052  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.968  -1.396   0.879  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.285  -1.884   1.978  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.396  -1.408   0.288  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.727   0.032  -0.042  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.348   0.873   1.157  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.428  -0.783   0.465  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.842  -2.231   0.357  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.519  -0.258   1.862  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.731   0.585   2.141  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.922   0.197   1.318  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.958   1.086   1.633  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.644   0.252  -0.164  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.066   1.657  -0.620  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.527  -0.713  -0.909  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.196   0.115  -0.453  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.917  -0.337  -1.883  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.508   0.030  -2.154  1.00  0.00           C  
HETATM   34  O5  UNL     1      -2.184   0.448  -3.283  1.00  0.00           O  
HETATM   35  C30 UNL     1       8.147   0.399   2.213  1.00  0.00           C  
HETATM   36  O6  UNL     1       7.627  -0.109   3.231  1.00  0.00           O  
HETATM   37  O7  UNL     1       9.326   1.108   2.356  1.00  0.00           O  
HETATM   38  H1  UNL     1       8.455   0.015  -0.958  1.00  0.00           H  
HETATM   39  H2  UNL     1       7.414   1.531  -0.798  1.00  0.00           H  
HETATM   40  H3  UNL     1       9.011   1.401  -0.003  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.000  -0.888   1.765  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.724  -1.719  -0.763  1.00  0.00           H  
HETATM   43  H6  UNL     1       6.457  -0.200  -1.261  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.541   1.116  -0.560  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.185  -0.006  -1.872  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.736  -1.063   2.007  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.282   0.651   1.578  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.585   0.250   2.038  1.00  0.00           H  
HETATM   49  H12 UNL     1       3.576  -2.295   0.651  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.276   1.330  -0.642  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.438   0.518  -2.748  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.447  -1.188  -2.229  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.422   2.462  -0.840  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.209   2.240  -1.496  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.206   2.042  -2.556  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.399  -2.056  -0.601  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.066  -1.846   1.043  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.699   1.227   0.965  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.280   0.233   2.029  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.964   1.740   1.346  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.239  -2.736  -0.442  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.893  -2.385   0.134  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.607  -2.747   1.313  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.633   0.374   2.082  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.434  -1.115   2.591  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.006   0.403   3.213  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.528   1.677   2.030  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.291  -0.812   1.641  1.00  0.00           H  
HETATM   69  H32 UNL     1      -6.766   1.631   2.430  1.00  0.00           H  
HETATM   70  H33 UNL     1      -5.887   1.660  -1.726  1.00  0.00           H  
HETATM   71  H34 UNL     1      -7.117   1.852  -0.406  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.363   2.411  -0.208  1.00  0.00           H  
HETATM   73  H36 UNL     1      -5.993  -1.287  -1.693  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.371  -0.201  -1.448  1.00  0.00           H  
HETATM   75  H38 UNL     1      -7.054  -1.393  -0.178  1.00  0.00           H  
HETATM   76  H39 UNL     1      -3.719   1.130  -0.376  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.969  -1.461  -1.856  1.00  0.00           H  
HETATM   78  H41 UNL     1      -4.623   0.099  -2.601  1.00  0.00           H  
HETATM   79  H42 UNL     1       9.434   2.015   1.947  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   35
CONECT    3    4   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7    8    9
CONECT    7   46   47   48
CONECT    8   49
CONECT    9   10   20   50
CONECT   10   11   51   52
CONECT   11   12   12   13
CONECT   13   14   15   20
CONECT   14   53   54   55
CONECT   15   16   16   33
CONECT   16   17   22
CONECT   17   18   18   19
CONECT   19   20   56   57
CONECT   20   21
CONECT   21   58   59   60
CONECT   22   23   24   31
CONECT   23   61   62   63
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   30   31
CONECT   29   70   71   72
CONECT   30   73   74   75
CONECT   31   32   76
CONECT   32   33   77   78
CONECT   33   34   34
CONECT   35   36   36   37
CONECT   37   79
END

HMDB0039649
     RDKit          3D
Ganoderic acid V1
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.1104    0.8301   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    0.2281    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -0.4691    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356   -0.6140   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4309   -0.0007   -0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.4308    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -0.1050    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -1.8200   -0.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.2438   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.2139   -2.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.3382   -2.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.9640   -3.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    0.3972   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    1.8515   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.1264   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -0.7405    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -1.3962    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -1.8840    1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959   -1.4082    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.0323   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.8730    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -0.7834    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -2.2312    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.2576    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    0.5846    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    0.1973    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9576    1.0857    1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443    0.2520   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0657    1.6573   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274   -0.7126   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    0.1145   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -0.3367   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    0.0300   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    0.4484   -3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1467    0.3990    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -0.1091    3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    1.1076    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    0.0149   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4140    1.5308   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    1.4012   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -0.8876    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242   -1.7195   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -0.2003   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    1.1160   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -0.0062   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.0633    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.6509    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.2500    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -2.2945    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.3300   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    0.5181   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -1.1875   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216    2.4619   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    2.2399   -1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    2.0422   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.0563   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8465    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992    1.2270    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.2327    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.7399    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -2.7365   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -2.3855    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -2.7470    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.3735    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339   -1.1151    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.4035    3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    1.6772    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908   -0.8116    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660    1.6311    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8873    1.6602   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1169    1.8523   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    2.4114   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929   -1.2871   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -0.2007   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -1.3930   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.1298   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -1.4609   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    0.0992   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4342    2.0146    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 20  9  1  0
 31 22  1  0
 20 13  1  0
 33 15  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 37 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate V1	Generator
(2E)-6-Hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoate	HMDB

Chemical Formula

C₃₀H₄₂O₇

Average Molecular Weight

514.6503

Monoisotopic Molecular Weight

514.293053698

IUPAC Name

(2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid

CAS Registry Number

150033-91-3

SMILES

C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O

InChI Identifier

InChI=1S/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/b16-9+

InChI Key

FELIGGHUKPABHF-CXUHLZMHSA-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
20-hydroxysteroid
Steroid acid
3-hydroxysteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Cyclohexenone
Fatty acid
Unsaturated fatty acid
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen 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: HMDB0039649)

Source

Endogenous

Endogenous (HMDB: HMDB0039649)

Plant

Plant (HMDB: HMDB0039649)

Animal

Animal (HMDB: HMDB0039649)

Exogenous

Food

Food (HMDB: HMDB0039649)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0039649)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039649)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039649)

Lipid metabolism pathway (HMDB: HMDB0039649)

Cellular process

Cell signaling (HMDB: HMDB0039649)

Biochemical process

Lipid transport (HMDB: HMDB0039649)

Role

Biological role

Energy source (HMDB: HMDB0039649)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039649)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	234 - 234.5 °C	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	0.0048 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.02 m³·mol⁻¹	ChemAxon
Polarizability	56.92 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.446	31661259
DarkChem	[M-H]-	212.64	31661259
DeepCCS	[M-2H]-	251.859	30932474
DeepCCS	[M+Na]+	227.284	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	226.3	32859911
AllCCS	[M+HCOO]-	229.4	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.	7.45 minutes	32390414
Predicted by Siyang on May 30, 2022	13.415 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.51 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2969.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	158.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	129.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	568.2 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	593.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1084.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	563.3 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	1455.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	328.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	236.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	189.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid V1	C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O	5317.4	Standard polar	33892256
Ganoderic acid V1	C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O	3557.8	Standard non polar	33892256
Ganoderic acid V1	C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O	4231.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid V1,1TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4110.6	Semi standard non polar	33892256
Ganoderic acid V1,1TMS,isomer #2	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4129.7	Semi standard non polar	33892256
Ganoderic acid V1,1TMS,isomer #3	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	4068.7	Semi standard non polar	33892256
Ganoderic acid V1,1TMS,isomer #4	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4017.7	Semi standard non polar	33892256
Ganoderic acid V1,1TMS,isomer #5	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4009.4	Semi standard non polar	33892256
Ganoderic acid V1,1TMS,isomer #6	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	4034.3	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4017.4	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #10	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3853.4	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #11	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3846.0	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #12	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3876.0	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #13	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3798.2	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #14	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3873.7	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #15	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3849.4	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3972.3	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3928.4	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3891.5	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3935.0	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #6	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3953.1	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #7	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3883.7	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #8	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3878.3	Semi standard non polar	33892256
Ganoderic acid V1,2TMS,isomer #9	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3928.9	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3860.5	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #10	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3734.8	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #11	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3735.7	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #12	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3738.2	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #13	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3778.2	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #14	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3689.6	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #15	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3781.1	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #16	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3754.3	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #17	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3652.8	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #18	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3730.0	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #19	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3705.2	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3800.5	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #20	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3729.5	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3769.4	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3826.7	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3789.8	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #6	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3744.5	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #7	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3787.0	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #8	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3716.2	Semi standard non polar	33892256
Ganoderic acid V1,3TMS,isomer #9	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3800.5	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3686.1	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3702.0	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #10	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3676.4	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #10	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3691.1	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #11	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3589.6	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #11	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3717.9	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #12	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3663.8	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #12	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3654.0	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #13	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3631.4	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #13	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3830.1	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #14	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3668.3	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #14	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3662.6	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #15	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3627.3	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #15	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3680.8	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3664.7	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3883.0	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3720.2	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3890.2	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3639.5	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3724.2	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3737.1	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3660.6	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #6	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3674.8	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #6	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3861.5	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #7	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3612.6	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #7	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3743.5	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #8	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3686.8	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #8	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3669.5	Standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #9	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3636.0	Semi standard non polar	33892256
Ganoderic acid V1,4TMS,isomer #9	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3861.8	Standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3570.4	Semi standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3724.6	Standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3649.1	Semi standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3652.4	Standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3599.5	Semi standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3832.8	Standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3618.5	Semi standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3656.3	Standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3602.6	Semi standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3687.5	Standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #6	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3573.9	Semi standard non polar	33892256
Ganoderic acid V1,5TMS,isomer #6	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3667.2	Standard non polar	33892256
Ganoderic acid V1,1TBDMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4355.3	Semi standard non polar	33892256
Ganoderic acid V1,1TBDMS,isomer #2	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4358.2	Semi standard non polar	33892256
Ganoderic acid V1,1TBDMS,isomer #3	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4324.6	Semi standard non polar	33892256
Ganoderic acid V1,1TBDMS,isomer #4	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4259.3	Semi standard non polar	33892256
Ganoderic acid V1,1TBDMS,isomer #5	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4271.3	Semi standard non polar	33892256
Ganoderic acid V1,1TBDMS,isomer #6	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4279.9	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4503.6	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #10	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4316.2	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #11	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4319.7	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #12	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4329.2	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #13	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4258.2	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #14	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4328.4	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #15	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4294.3	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4460.9	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4414.6	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4394.4	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4412.8	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #6	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4445.2	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #7	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4368.9	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #8	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4373.8	Semi standard non polar	33892256
Ganoderic acid V1,2TBDMS,isomer #9	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4401.4	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #1	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4578.3	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #10	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4406.3	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #11	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4409.5	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #12	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4402.8	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #13	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4431.2	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #14	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4351.1	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #15	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4445.4	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #16	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4402.3	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #17	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4292.5	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #18	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4374.2	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #19	C/C(=C\CCC(C)(O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4334.0	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #2	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4519.9	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #20	C/C(=C\CCC(C)(O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4322.7	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #3	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4491.4	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #4	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4534.8	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #5	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4467.8	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #6	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4425.4	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #7	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4454.6	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #8	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4405.2	Semi standard non polar	33892256
Ganoderic acid V1,3TBDMS,isomer #9	C/C(=C\CCC(C)(O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4475.8	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 - Ganoderic acid V1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-0102900000-9274d80b632a5b51e7a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V1 GC-MS (2 TMS) - 70eV, Positive	splash10-0007-2101129000-56ef1cca8c996e0953af	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 - Ganoderic acid V1 10V, Positive-QTOF	splash10-00mk-0000910000-793c4481b77859ddc240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 20V, Positive-QTOF	splash10-0fba-0001900000-ebbfcefb9ebe4d3789f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 40V, Positive-QTOF	splash10-0udi-7510900000-f0ae817435a7f33f5af4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 10V, Negative-QTOF	splash10-03di-0000690000-28c720c912d77d074797	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 20V, Negative-QTOF	splash10-0mi2-0102920000-1c9278c8899d213a4d88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 40V, Negative-QTOF	splash10-0a5d-3536900000-0e58f6ce1ba8ebe16ca5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 10V, Positive-QTOF	splash10-0f9i-0702910000-e1e09f9c2add84846505	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 20V, Positive-QTOF	splash10-0gy6-6906500000-6328ecdd815e646d86db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 40V, Positive-QTOF	splash10-0udi-6339000000-1d901fbbf2883a10c557	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 10V, Negative-QTOF	splash10-03di-0000190000-5952883f2bac2eb65d0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 20V, Negative-QTOF	splash10-0hi6-0000910000-1854ea64b3ccf99e9036	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V1 40V, Negative-QTOF	splash10-0ufr-0300900000-4bd669004432c8781840	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019278

KNApSAcK ID

C00035104

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

131752702

PDB ID

Not Available

ChEBI ID

183625

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 Ganoderic acid V1 (HMDB0039649)

MOL for HMDB0039649 (Ganoderic acid V1)

3D MOL for HMDB0039649 (Ganoderic acid V1)

3D SDF for HMDB0039649 (Ganoderic acid V1)

3D-SDF for HMDB0039649 (Ganoderic acid V1)

PDB for HMDB0039649 (Ganoderic acid V1)

3D PDB for HMDB0039649 (Ganoderic acid V1)

SMILES for HMDB0039649 (Ganoderic acid V1)

INCHI for HMDB0039649 (Ganoderic acid V1)

Structure for HMDB0039649 (Ganoderic acid V1)

3D Structure for HMDB0039649 (Ganoderic acid V1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra