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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:26:16 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036308

Secondary Accession Numbers

HMDB36308

Metabolite Identification

Common Name

Ganoderic acid xi

Description

Ganoderic acid xi, also known as ganoderate XI, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid xi is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209542D          

 37 40  0  0  0  0            999 V2000
   -3.9622   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 33  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END

HMDB0036308
     RDKit          3D
Ganoderic acid xi
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.8780    0.6760   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -0.0997   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7497   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.7183   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.4754   -2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.9016   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.1114   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.0641    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.2366   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.5992    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.4639    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.2807    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.0990    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -0.2905    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.3402    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.4941   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.7429   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.3627   -2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.4230   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.7137    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.8223    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.4176   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    1.0547   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0459   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -1.0958   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.2082   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -1.0051    0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    0.4044    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -0.6324    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    1.4638    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.1220    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.4365    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.6341    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.2063    3.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -0.1437    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -0.7842    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.5040    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6948    0.1216   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.7653   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    1.6747   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -1.2979    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -1.5685   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.2329   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0473   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.8906   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.0996   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    0.6182    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    0.5239    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -1.0072    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.3668   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.4101   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -1.8562    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.5293    3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.5169    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -1.2605    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    2.4684   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.3900   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    2.2988    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.6466    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    2.6767    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    1.5939   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.3588   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.8880   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.4237   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.6634    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -2.1529   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -0.7537   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    0.5781   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -0.8723   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.3936    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -1.6189    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.8538    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315    2.4744    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    1.2428    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058    1.4455    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    2.1252    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.3273    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.5193    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.0650    0.7510 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  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
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 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 02241209542D          

 37 40  0  0  0  0            999 V2000
   -3.9622   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 33  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036308

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+

> <INCHI_KEY>
PRJBNEAPLDQWLQ-LFIBNONCSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.6503

> <EXACT_MASS>
514.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
56.669162878994086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-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>
3.78

> <JCHEM_LOGP>
3.665703969000001

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.882212148838558

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.487510948447362

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785779934452325

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
139.85699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-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

$$$$

HMDB0036308
     RDKit          3D
Ganoderic acid xi
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.8780    0.6760   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -0.0997   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7497   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.7183   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.4754   -2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.9016   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.1114   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.0641    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.2366   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.5992    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.4639    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.2807    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.0990    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -0.2905    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.3402    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.4941   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.7429   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.3627   -2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.4230   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.7137    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.8223    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.4176   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    1.0547   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0459   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -1.0958   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.2082   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -1.0051    0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    0.4044    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -0.6324    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    1.4638    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.1220    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.4365    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.6341    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.2063    3.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -0.1437    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -0.7842    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.5040    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6948    0.1216   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.7653   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    1.6747   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -1.2979    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -1.5685   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.2329   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0473   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.8906   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.0996   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    0.6182    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    0.5239    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -1.0072    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.3668   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.4101   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -1.8562    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.5293    3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.5169    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -1.2605    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    2.4684   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.3900   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    2.2988    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.6466    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    2.6767    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    1.5939   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.3588   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.8880   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.4237   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.6634    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -2.1529   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -0.7537   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    0.5781   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -0.8723   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.3936    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -1.6189    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.8538    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315    2.4744    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    1.2428    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058    1.4455    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    2.1252    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.3273    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.5193    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.0650    0.7510 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  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
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.396  -1.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.396  -3.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.063  -3.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.732  -3.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.732  -1.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.063  -0.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.399  -3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.068  -3.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.068  -1.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.399  -0.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.740  -0.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.740   0.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.068   1.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.399   0.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.717  -1.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.613   0.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.717   1.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.717   2.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.619   3.595   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.053   3.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.388   2.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.724   3.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.060   2.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.396   3.595   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.388   1.283   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.060   1.283   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.732   2.825   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.396   5.137   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.194  -2.658   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.740   2.354   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.740  -2.262   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.740  -3.801   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.732   1.579   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.732   0.047   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.732  -3.801   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.833  -5.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.292  -5.137   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   34                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   33                                                  
CONECT   15   11   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   27   28                                                  
CONECT   25   21                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29   15                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    8                                                            
CONECT   33   14                                                            
CONECT   34    5                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0036308
HETATM    1  C1  UNL     1       7.878   0.676  -1.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.497  -0.100  -0.754  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.332  -0.750  -0.629  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.364  -0.718  -1.703  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.482   0.475  -2.430  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.930  -0.902  -1.394  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.271   0.111  -0.489  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.979   0.064   0.828  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.813  -0.237  -0.447  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.508  -1.599   0.109  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.022  -1.464   0.322  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.800  -2.281   0.029  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.136  -0.099   0.967  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.296  -0.290   2.377  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.524   0.340   0.858  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.097   0.494  -0.349  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.121   0.743  -1.429  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.419   0.363  -2.589  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.125   1.423  -1.038  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.852   0.714   0.123  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.367   1.822   0.975  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.543   0.418  -0.570  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.853   1.055  -1.914  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.983  -1.046  -0.728  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.404  -1.096  -1.174  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.314  -0.208  -0.377  1.00  0.00           C  
HETATM   27  O4  UNL     1      -7.360  -1.005   0.144  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.634   0.404   0.827  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.513  -0.632   1.890  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.614   1.464   1.355  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.355   1.122   0.489  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.603   1.436   1.744  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.408   0.634   1.986  1.00  0.00           C  
HETATM   34  O5  UNL     1      -2.136   0.206   3.106  1.00  0.00           O  
HETATM   35  C30 UNL     1       8.461  -0.144   0.360  1.00  0.00           C  
HETATM   36  O6  UNL     1       8.173  -0.784   1.394  1.00  0.00           O  
HETATM   37  O7  UNL     1       9.678   0.504   0.294  1.00  0.00           O  
HETATM   38  H1  UNL     1       7.695   0.122  -2.906  1.00  0.00           H  
HETATM   39  H2  UNL     1       9.010   0.765  -1.932  1.00  0.00           H  
HETATM   40  H3  UNL     1       7.441   1.675  -2.021  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.204  -1.298   0.313  1.00  0.00           H  
HETATM   42  H5  UNL     1       5.646  -1.569  -2.406  1.00  0.00           H  
HETATM   43  H6  UNL     1       5.116   1.233  -1.950  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.342  -1.047  -2.337  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.781  -1.891  -0.846  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.380   1.100  -0.986  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.923   0.618   0.778  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.412   0.524   1.675  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.079  -1.007   1.157  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.551  -0.367  -1.561  1.00  0.00           H  
HETATM   51  H14 UNL     1       1.730  -2.410  -0.634  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.044  -1.856   1.018  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.132   0.529   3.070  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.396  -0.517   2.410  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.160  -1.261   2.748  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.088   2.468  -0.823  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.802   1.390  -1.933  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.297   2.299   0.548  1.00  0.00           H  
HETATM   59  H22 UNL     1       1.413   1.647   2.047  1.00  0.00           H  
HETATM   60  H23 UNL     1       0.621   2.677   0.879  1.00  0.00           H  
HETATM   61  H24 UNL     1      -4.842   1.594  -1.864  1.00  0.00           H  
HETATM   62  H25 UNL     1      -3.789   0.359  -2.751  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.114   1.888  -2.096  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.359  -1.424  -1.590  1.00  0.00           H  
HETATM   65  H28 UNL     1      -3.721  -1.663   0.126  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.739  -2.153  -1.188  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.459  -0.754  -2.238  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.814   0.578  -0.964  1.00  0.00           H  
HETATM   69  H32 UNL     1      -8.201  -0.872  -0.348  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.115  -0.394   2.816  1.00  0.00           H  
HETATM   71  H34 UNL     1      -5.948  -1.619   1.552  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.509  -0.854   2.238  1.00  0.00           H  
HETATM   73  H36 UNL     1      -6.331   2.474   1.045  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.644   1.243   1.037  1.00  0.00           H  
HETATM   75  H38 UNL     1      -6.606   1.445   2.483  1.00  0.00           H  
HETATM   76  H39 UNL     1      -4.680   2.125   0.073  1.00  0.00           H  
HETATM   77  H40 UNL     1      -4.300   1.327   2.620  1.00  0.00           H  
HETATM   78  H41 UNL     1      -3.285   2.519   1.793  1.00  0.00           H  
HETATM   79  H42 UNL     1      10.479   0.065   0.751  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   35
CONECT    3    4   41
CONECT    4    5    6   42
CONECT    5   43
CONECT    6    7   44   45
CONECT    7    8    9   46
CONECT    8   47   48   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

HMDB0036308
     RDKit          3D
Ganoderic acid xi
 79 82  0  0  0  0  0  0  0  0999 V2000
    7.8780    0.6760   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -0.0997   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7497   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.7183   -1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    0.4754   -2.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.9016   -1.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.1114   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.0641    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -0.2366   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -1.5992    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.4639    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.2807    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -0.0990    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -0.2905    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.3402    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    0.4941   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.7429   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.3627   -2.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    1.4230   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.7137    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.8223    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434    0.4176   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    1.0547   -1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -1.0459   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039   -1.0958   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3142   -0.2082   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3597   -1.0051    0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343    0.4044    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129   -0.6324    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    1.4638    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.1220    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.4365    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.6341    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.2063    3.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -0.1437    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -0.7842    1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776    0.5040    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6948    0.1216   -2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102    0.7653   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412    1.6747   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036   -1.2979    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462   -1.5685   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.2329   -1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0473   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -1.8906   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.0996   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    0.6182    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    0.5239    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -1.0072    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510   -0.3668   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -2.4101   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -1.8562    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.5293    3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.5169    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -1.2605    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    2.4684   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.3900   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    2.2988    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.6466    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    2.6767    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    1.5939   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    0.3588   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.8880   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.4237   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -1.6634    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -2.1529   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586   -0.7537   -2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8143    0.5781   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2009   -0.8723   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.3936    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -1.6189    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -0.8538    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315    2.4744    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6435    1.2428    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058    1.4455    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    2.1252    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998    1.3273    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    2.5193    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4793    0.0650    0.7510 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  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
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 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 XI	Generator
3,23-Dihydroxy-7,11,15-trioxolanosta-8,24-dien-26-Oic acid	HMDB
(2E)-4-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	Generator

Chemical Formula

C₃₀H₄₂O₇

Average Molecular Weight

514.6503

Monoisotopic Molecular Weight

514.293053698

IUPAC Name

(2E)-4-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)-4-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

294674-09-2

SMILES

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

InChI Identifier

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+

InChI Key

PRJBNEAPLDQWLQ-LFIBNONCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036308)
Cell membrane (HMDB: HMDB0036308)

Cellular substructure

Extracellular (HMDB: HMDB0036308)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036308)

Source

Endogenous

Endogenous (HMDB: HMDB0036308)

Plant

Plant (HMDB: HMDB0036308)

Animal

Animal (HMDB: HMDB0036308)

Exogenous

Food

Food (HMDB: HMDB0036308)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036308)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036308)

Cellular process

Cell signaling (HMDB: HMDB0036308)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036308)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036308)

Nutrient

Nutrient (HMDB: HMDB0036308)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036308)

Emulsifier (HMDB: HMDB0036308)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 - 145 °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	0.0066 g/L	ALOGPS
logP	3.78	ALOGPS
logP	3.67	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.49	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	139.86 m³·mol⁻¹	ChemAxon
Polarizability	56.67 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]+	219.606	31661259
DarkChem	[M-H]-	211.912	31661259
DeepCCS	[M-2H]-	248.137	30932474
DeepCCS	[M+Na]+	223.561	30932474
AllCCS	[M+H]+	220.3	32859911
AllCCS	[M+H-H2O]+	218.8	32859911
AllCCS	[M+NH4]+	221.7	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	223.0	32859911
AllCCS	[M+Na-2H]-	225.7	32859911
AllCCS	[M+HCOO]-	228.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid xi	CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	5293.7	Standard polar	33892256
Ganoderic acid xi	CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3509.0	Standard non polar	33892256
Ganoderic acid xi	CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4248.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid xi,1TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	4112.5	Semi standard non polar	33892256
Ganoderic acid xi,1TMS,isomer #2	C/C(=C\C(O)CC(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	4030.5	Semi standard non polar	33892256
Ganoderic acid xi,1TMS,isomer #3	C/C(=C\C(O)CC(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	4092.4	Semi standard non polar	33892256
Ganoderic acid xi,1TMS,isomer #4	C/C(=C\C(O)CC(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	3989.0	Semi standard non polar	33892256
Ganoderic acid xi,1TMS,isomer #5	C/C(=C\C(O)CC(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	3967.7	Semi standard non polar	33892256
Ganoderic acid xi,1TMS,isomer #6	C/C(=C\C(O)CC(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	3994.7	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	4009.5	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #10	C/C(=C\C(O)CC(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	3863.6	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #11	C/C(=C\C(O)CC(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	3858.8	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #12	C/C(=C\C(O)CC(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	3894.2	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #13	C/C(=C\C(O)CC(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	3773.2	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #14	C/C(=C\C(O)CC(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	3840.5	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #15	C/C(=C\C(O)CC(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	3805.2	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3983.4	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #3	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3903.1	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #4	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3891.1	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #5	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3904.0	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #6	C/C(=C\C(O)CC(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	3942.6	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #7	C/C(=C\C(O)CC(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	3840.1	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #8	C/C(=C\C(O)CC(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	3821.1	Semi standard non polar	33892256
Ganoderic acid xi,2TMS,isomer #9	C/C(=C\C(O)CC(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	3839.3	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3867.2	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #10	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3721.8	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #11	C/C(=C\C(O)CC(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	3722.6	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #12	C/C(=C\C(O)CC(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	3731.8	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #13	C/C(=C\C(O)CC(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	3762.4	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #14	C/C(=C\C(O)CC(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	3637.2	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #15	C/C(=C\C(O)CC(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	3687.6	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #16	C/C(=C\C(O)CC(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	3680.5	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #17	C/C(=C\C(O)CC(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	3666.6	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #18	C/C(=C\C(O)CC(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	3745.1	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #19	C/C(=C\C(O)CC(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	3728.5	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3772.0	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #20	C/C(=C\C(O)CC(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	3688.2	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3775.5	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3806.2	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #5	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3764.7	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #6	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3750.9	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #7	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3756.3	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #8	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3688.4	Semi standard non polar	33892256
Ganoderic acid xi,3TMS,isomer #9	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3752.7	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3628.5	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3733.1	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #10	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3637.1	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #10	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3735.5	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #11	C/C(=C\C(O)CC(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	3574.6	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #11	C/C(=C\C(O)CC(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	3728.3	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #12	C/C(=C\C(O)CC(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	3628.0	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #12	C/C(=C\C(O)CC(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	3675.7	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #13	C/C(=C\C(O)CC(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	3630.0	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #13	C/C(=C\C(O)CC(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	3857.0	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #14	C/C(=C\C(O)CC(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	3595.8	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #14	C/C(=C\C(O)CC(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	3701.9	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #15	C/C(=C\C(O)CC(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	3632.5	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #15	C/C(=C\C(O)CC(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	3694.7	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3664.8	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3912.2	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3688.0	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3924.5	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3603.6	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3753.9	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3668.5	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3700.8	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #6	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3660.7	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #6	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3893.5	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #7	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3582.1	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #7	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3773.1	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #8	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3635.4	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #8	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3710.6	Standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #9	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3626.2	Semi standard non polar	33892256
Ganoderic acid xi,4TMS,isomer #9	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3889.2	Standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3520.1	Semi standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3753.6	Standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3575.9	Semi standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3694.5	Standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3581.1	Semi standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3876.6	Standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3582.6	Semi standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O	3702.4	Standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3564.4	Semi standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3728.9	Standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #6	C/C(=C\C(O)CC(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[Si](C)(C)C	3553.2	Semi standard non polar	33892256
Ganoderic acid xi,5TMS,isomer #6	C/C(=C\C(O)CC(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[Si](C)(C)C	3681.3	Standard non polar	33892256
Ganoderic acid xi,1TBDMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4359.7	Semi standard non polar	33892256
Ganoderic acid xi,1TBDMS,isomer #2	C/C(=C\C(O)CC(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	4293.4	Semi standard non polar	33892256
Ganoderic acid xi,1TBDMS,isomer #3	C/C(=C\C(O)CC(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	4328.4	Semi standard non polar	33892256
Ganoderic acid xi,1TBDMS,isomer #4	C/C(=C\C(O)CC(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	4237.1	Semi standard non polar	33892256
Ganoderic acid xi,1TBDMS,isomer #5	C/C(=C\C(O)CC(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	4237.8	Semi standard non polar	33892256
Ganoderic acid xi,1TBDMS,isomer #6	C/C(=C\C(O)CC(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	4252.6	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4488.7	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #10	C/C(=C\C(O)CC(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	4344.2	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #11	C/C(=C\C(O)CC(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	4349.7	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #12	C/C(=C\C(O)CC(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	4376.6	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #13	C/C(=C\C(O)CC(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	4230.8	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #14	C/C(=C\C(O)CC(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	4296.6	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #15	C/C(=C\C(O)CC(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	4254.5	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4467.0	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4365.3	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4362.6	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4372.6	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #6	C/C(=C\C(O)CC(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	4426.1	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #7	C/C(=C\C(O)CC(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	4298.4	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #8	C/C(=C\C(O)CC(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	4295.5	Semi standard non polar	33892256
Ganoderic acid xi,2TBDMS,isomer #9	C/C(=C\C(O)CC(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	4300.4	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #1	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4573.6	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #10	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4375.8	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #11	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C	4404.8	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #12	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C	4401.9	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #13	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C	4431.3	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #14	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C	4268.4	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #15	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C	4331.5	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #16	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C	4317.6	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #17	C/C(=C\C(O)CC(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[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4328.7	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #18	C/C(=C\C(O)CC(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)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4404.3	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #19	C/C(=C\C(O)CC(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)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4374.7	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #2	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4459.5	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #20	C/C(=C\C(O)CC(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)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4278.7	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #3	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4455.8	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #4	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4486.7	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #5	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4429.2	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #6	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4424.6	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #7	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4433.2	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #8	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4343.1	Semi standard non polar	33892256
Ganoderic acid xi,3TBDMS,isomer #9	C/C(=C\C(CC(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)O[Si](C)(C)C(C)(C)C)C(=O)O	4411.7	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 xi GC-MS (Non-derivatized) - 70eV, Positive	splash10-0072-1003900000-c39129ce4f2d6fc0cd3e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid xi GC-MS (2 TMS) - 70eV, Positive	splash10-0006-1111209000-79d3162faab62e45ccec	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 xi 10V, Positive-QTOF	splash10-00mk-0000910000-e284d2b4149070b7cfd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 20V, Positive-QTOF	splash10-00fr-2000900000-4f9038776306f34273ce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 40V, Positive-QTOF	splash10-0udi-5611900000-42c9e06dddb735aefe55	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 10V, Negative-QTOF	splash10-03di-1000790000-3740837b70c62adea775	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 20V, Negative-QTOF	splash10-0gvk-2001920000-b05a2c5c04216b0257a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 40V, Negative-QTOF	splash10-0zmr-9121800000-60e797b5d3a636f03edb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 10V, Negative-QTOF	splash10-02t9-0000950000-07746f4e5b77e8790987	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 20V, Negative-QTOF	splash10-0uxr-0002910000-cd323a32c1ed36ef5fb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 40V, Negative-QTOF	splash10-0udi-1002900000-39ca533996191d20f633	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 10V, Positive-QTOF	splash10-002r-0509610000-759f7a3f88b00312785f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 20V, Positive-QTOF	splash10-00kr-5709400000-b85e00d0082c5cedca64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid xi 40V, Positive-QTOF	splash10-0fe0-5519200000-bfd21c2ecb2ce7619859	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015177

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

131751952

PDB ID

Not Available

ChEBI ID

Not Available

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 xi (HMDB0036308)

MOL for HMDB0036308 (Ganoderic acid xi)

3D MOL for HMDB0036308 (Ganoderic acid xi)

3D SDF for HMDB0036308 (Ganoderic acid xi)

3D-SDF for HMDB0036308 (Ganoderic acid xi)

PDB for HMDB0036308 (Ganoderic acid xi)

3D PDB for HMDB0036308 (Ganoderic acid xi)

SMILES for HMDB0036308 (Ganoderic acid xi)

INCHI for HMDB0036308 (Ganoderic acid xi)

Structure for HMDB0036308 (Ganoderic acid xi)

3D Structure for HMDB0036308 (Ganoderic acid xi)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra