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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:26:25 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036310

Secondary Accession Numbers

HMDB36310

Metabolite Identification

Common Name

Ganoderic acid theta

Description

Ganoderic acid theta, also known as ganoderate theta, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid theta 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 02241216292D          

 38 41  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
   -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
   -2.5350    0.0254    0.0000 C   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
   -0.3962   -2.0362    0.0000 O   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    1.2613    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
   -1.1078    1.6714    0.0000 O   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 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  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 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END

HMDB0036310
     RDKit          3D
Ganoderic acid theta
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.3966    2.5185   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    2.4842    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.4255    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    0.2748    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -0.7360    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1321    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.2478    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -2.4349    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.7800    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.9233   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.6820   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -3.0906   -2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.9085    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -2.7382    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -1.1849   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.4618    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.2145    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -0.0345    3.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.1710    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.2161    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.8719    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    0.1082   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.0061    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.7297    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.2541    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -1.1967   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.1352   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161    0.5139    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    1.2333   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.6366   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    2.4936    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    0.8169   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.1159   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -1.1185   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -2.0815   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    3.5921    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    3.5265    2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310    4.7118    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    3.3912   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.5997   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    2.6457   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    1.4001    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    0.6387   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.7071   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.4812    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.7845    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -0.9879   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -2.4373    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.4602   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -3.4126    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.1938    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -3.8875   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.8938   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.3505    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.7385    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.7784    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.5190    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.6648    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.2352   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0628   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    0.3427   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.0504    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.5876    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082    1.0720    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -2.1691    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.4917    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -1.7128   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.8325    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945    0.0092   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397   -0.1518    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    0.8731   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.8843   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    2.5733   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    2.9397    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    2.3136    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    3.3138   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.7476   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.7822   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.1363   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    4.7370    0.5734 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
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
  2 36  1  0
 36 37  2  0
 36 38  1  0
 21  9  1  0
 32 23  1  0
 21 13  1  0
 34 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 38 80  1  0
M  END


  Mrv0541 02241216292D          

 38 41  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
   -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
   -2.5350    0.0254    0.0000 C   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
   -0.3962   -2.0362    0.0000 O   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    1.2613    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
   -1.1078    1.6714    0.0000 O   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 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  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 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036310

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+

> <INCHI_KEY>
FKJPUWHTFMQAOG-RVDMUPIBSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.6497

> <EXACT_MASS>
530.28796832

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34743299039537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.950545508333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.894924285706331

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.330953482784613

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785790684032933

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
141.19520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036310
     RDKit          3D
Ganoderic acid theta
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.3966    2.5185   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    2.4842    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.4255    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    0.2748    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -0.7360    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1321    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.2478    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -2.4349    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.7800    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.9233   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.6820   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -3.0906   -2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.9085    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -2.7382    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -1.1849   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.4618    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.2145    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -0.0345    3.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.1710    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.2161    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.8719    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    0.1082   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.0061    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.7297    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.2541    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -1.1967   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.1352   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161    0.5139    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    1.2333   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.6366   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    2.4936    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    0.8169   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.1159   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -1.1185   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -2.0815   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    3.5921    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    3.5265    2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310    4.7118    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    3.3912   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.5997   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    2.6457   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    1.4001    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    0.6387   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.7071   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.4812    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.7845    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -0.9879   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -2.4373    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.4602   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -3.4126    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.1938    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -3.8875   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.8938   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.3505    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.7385    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.7784    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.5190    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.6648    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.2352   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0628   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    0.3427   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.0504    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.5876    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082    1.0720    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -2.1691    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.4917    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -1.7128   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.8325    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945    0.0092   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397   -0.1518    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    0.8731   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.8843   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    2.5733   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    2.9397    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    2.3136    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    3.3138   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.7476   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.7822   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.1363   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    4.7370    0.5734 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
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
  2 36  1  0
 36 37  2  0
 36 38  1  0
 21  9  1  0
 32 23  1  0
 21 13  1  0
 34 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 38 80  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  O   UNK     0      -8.732  -3.801   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.833  -5.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.292  -5.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.732   0.047   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.732   1.579   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.740  -3.801   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.740  -2.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.740   2.354   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.717   2.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.619   3.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.053   3.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.388   2.825   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.724   3.595   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.060   2.825   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.396   3.595   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.388   1.283   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.060   1.283   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.732   2.825   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.396   5.137   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.194  -2.658   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.068   3.120   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   25                                             
CONECT   13   12   14   38                                                  
CONECT   14   10   13   22                                                  
CONECT   15   11   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   26                                                  
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22   14                                                            
CONECT   23    8                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   35   36                                                  
CONECT   33   29                                                            
CONECT   34   31                                                            
CONECT   35   32                                                            
CONECT   36   32                                                            
CONECT   37   15                                                            
CONECT   38   13                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0036310
HETATM    1  C1  UNL     1       6.397   2.519  -1.056  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.344   2.484   0.419  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.810   1.425   0.998  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.266   0.275   0.182  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.207  -0.736   0.142  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.936  -0.132   0.781  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.359  -1.248   0.010  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.331  -2.435   0.073  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.038  -1.780   0.428  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.746  -2.923  -0.565  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.344  -2.682  -1.012  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.094  -3.091  -2.050  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.261  -1.908   0.037  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.381  -2.738   1.309  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.489  -1.185  -0.188  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.940  -0.462   0.863  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.964  -0.215   1.898  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.311  -0.035   3.063  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.488  -0.171   1.578  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.737   1.216   1.404  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.861  -0.872   0.311  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.946   0.108  -0.809  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.331  -0.006   0.856  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.654   0.730   2.120  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.214  -1.254   0.846  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.360  -1.197  -0.080  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.960   0.135  -0.353  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.916   0.514   0.621  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.973   1.233  -0.631  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.032   1.637  -2.117  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.343   2.494   0.142  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.541   0.817  -0.390  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.063   0.116  -1.629  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.317  -1.118  -1.365  1.00  0.00           C  
HETATM   35  O6  UNL     1      -2.399  -2.081  -2.140  1.00  0.00           O  
HETATM   36  C30 UNL     1       6.868   3.592   1.238  1.00  0.00           C  
HETATM   37  O7  UNL     1       6.805   3.527   2.490  1.00  0.00           O  
HETATM   38  O8  UNL     1       7.431   4.712   0.667  1.00  0.00           O  
HETATM   39  H1  UNL     1       7.041   3.391  -1.356  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.872   1.600  -1.457  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.354   2.646  -1.424  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.771   1.400   2.073  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.144   0.639  -0.860  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.799  -0.707  -0.632  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.129  -0.481   1.843  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.335   0.785   0.855  1.00  0.00           H  
HETATM   47  H9  UNL     1       3.317  -0.988  -1.079  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.934  -2.437   1.001  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.023  -2.460  -0.782  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.754  -3.413   0.139  1.00  0.00           H  
HETATM   51  H13 UNL     1       2.147  -2.194   1.451  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.782  -3.888  -0.013  1.00  0.00           H  
HETATM   53  H15 UNL     1       2.387  -2.894  -1.447  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.234  -2.351   2.125  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.450  -2.739   1.638  1.00  0.00           H  
HETATM   56  H18 UNL     1      -0.103  -3.778   1.048  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.070  -0.519   2.452  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.054   1.665   0.997  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.533  -0.235  -1.685  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.336   1.063  -0.406  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.081   0.343  -1.166  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.631  -0.050   2.941  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.023   1.588   2.330  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.708   1.072   2.146  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.605  -2.169   0.577  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.576  -1.492   1.890  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.158  -1.713  -1.066  1.00  0.00           H  
HETATM   68  H30 UNL     1      -6.188  -1.833   0.359  1.00  0.00           H  
HETATM   69  H31 UNL     1      -6.594   0.009  -1.284  1.00  0.00           H  
HETATM   70  H32 UNL     1      -7.640  -0.152   0.565  1.00  0.00           H  
HETATM   71  H33 UNL     1      -5.601   0.873  -2.707  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.050   1.884  -2.521  1.00  0.00           H  
HETATM   73  H35 UNL     1      -5.653   2.573  -2.245  1.00  0.00           H  
HETATM   74  H36 UNL     1      -4.496   2.940   0.671  1.00  0.00           H  
HETATM   75  H37 UNL     1      -6.243   2.314   0.802  1.00  0.00           H  
HETATM   76  H38 UNL     1      -5.715   3.314  -0.543  1.00  0.00           H  
HETATM   77  H39 UNL     1      -2.950   1.748  -0.267  1.00  0.00           H  
HETATM   78  H40 UNL     1      -2.366   0.782  -2.219  1.00  0.00           H  
HETATM   79  H41 UNL     1      -3.877  -0.136  -2.336  1.00  0.00           H  
HETATM   80  H42 UNL     1       8.431   4.737   0.573  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   36
CONECT    3    4   42
CONECT    4    5    6   43
CONECT    5   44
CONECT    6    7   45   46
CONECT    7    8    9   47
CONECT    8   48   49   50
CONECT    9   10   21   51
CONECT   10   11   52   53
CONECT   11   12   12   13
CONECT   13   14   15   21
CONECT   14   54   55   56
CONECT   15   16   16   34
CONECT   16   17   23
CONECT   17   18   18   19
CONECT   19   20   21   57
CONECT   20   58
CONECT   21   22
CONECT   22   59   60   61
CONECT   23   24   25   32
CONECT   24   62   63   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   31   32
CONECT   30   71   72   73
CONECT   31   74   75   76
CONECT   32   33   77
CONECT   33   34   78   79
CONECT   34   35   35
CONECT   36   37   37   38
CONECT   38   80
END

HMDB0036310
     RDKit          3D
Ganoderic acid theta
 80 83  0  0  0  0  0  0  0  0999 V2000
    6.3966    2.5185   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    2.4842    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.4255    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    0.2748    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -0.7360    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1321    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.2478    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308   -2.4349    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.7800    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.9233   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.6820   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -3.0906   -2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.9085    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -2.7382    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -1.1849   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.4618    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.2145    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -0.0345    3.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -0.1710    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.2161    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.8719    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    0.1082   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.0061    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.7297    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.2541    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -1.1967   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9604    0.1352   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161    0.5139    0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    1.2333   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    1.6366   -2.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    2.4936    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    0.8169   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.1159   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166   -1.1185   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -2.0815   -2.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8676    3.5921    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    3.5265    2.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310    4.7118    0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    3.3912   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717    1.5997   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540    2.6457   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    1.4001    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    0.6387   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7992   -0.7071   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.4812    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.7845    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165   -0.9879   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -2.4373    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.4602   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -3.4126    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.1938    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -3.8875   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -2.8938   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.3505    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.7385    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -3.7784    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.5190    2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    1.6648    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326   -0.2352   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355    1.0628   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    0.3427   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.0504    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.5876    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082    1.0720    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -2.1691    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.4917    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1579   -1.7128   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1878   -1.8325    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945    0.0092   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397   -0.1518    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    0.8731   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.8843   -2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6534    2.5733   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957    2.9397    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427    2.3136    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152    3.3138   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.7476   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.7822   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766   -0.1363   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    4.7370    0.5734 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
 19 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
  2 36  1  0
 36 37  2  0
 36 38  1  0
 21  9  1  0
 32 23  1  0
 21 13  1  0
 34 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 38 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate theta	Generator
(+)-Ganoderic acid theta	HMDB
3,12,23-Trihydroxy-7,11,15-trioxolanosta-8,24-dien-26-Oic acid	HMDB
(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₂O₈

Average Molecular Weight

530.6497

Monoisotopic Molecular Weight

530.28796832

IUPAC Name

(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid

CAS Registry Number

294674-15-0

SMILES

CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+

InChI Key

FKJPUWHTFMQAOG-RVDMUPIBSA-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
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
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

Cytoplasm (HMDB: HMDB0036310)
Cell membrane (HMDB: HMDB0036310)

Cellular substructure

Extracellular (HMDB: HMDB0036310)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036310)

Source

Endogenous

Endogenous (HMDB: HMDB0036310)

Plant

Plant (HMDB: HMDB0036310)

Animal

Animal (HMDB: HMDB0036310)

Exogenous

Food

Food (HMDB: HMDB0036310)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036310)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036310)

Cellular process

Cell signaling (HMDB: HMDB0036310)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036310)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036310)

Nutrient

Nutrient (HMDB: HMDB0036310)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036310)

Emulsifier (HMDB: HMDB0036310)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 - 133 °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	0.024 g/L	ALOGPS
logP	2.84	ALOGPS
logP	2.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.2 m³·mol⁻¹	ChemAxon
Polarizability	57.35 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]+	223.512	31661259
DarkChem	[M-H]-	215.212	31661259
DeepCCS	[M-2H]-	252.675	30932474
DeepCCS	[M+Na]+	227.754	30932474
AllCCS	[M+H]+	222.5	32859911
AllCCS	[M+H-H2O]+	221.1	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.2	32859911
AllCCS	[M-H]-	225.2	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	231.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid theta	CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O	5255.2	Standard polar	33892256
Ganoderic acid theta	CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3597.9	Standard non polar	33892256
Ganoderic acid theta	CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4184.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid theta,1TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	4234.9	Semi standard non polar	33892256
Ganoderic acid theta,1TMS,isomer #2	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	4155.6	Semi standard non polar	33892256
Ganoderic acid theta,1TMS,isomer #3	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4151.6	Semi standard non polar	33892256
Ganoderic acid theta,1TMS,isomer #4	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4211.2	Semi standard non polar	33892256
Ganoderic acid theta,1TMS,isomer #5	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3986.3	Semi standard non polar	33892256
Ganoderic acid theta,1TMS,isomer #6	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4095.6	Semi standard non polar	33892256
Ganoderic acid theta,1TMS,isomer #7	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	4109.1	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	4080.7	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #10	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3939.6	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #11	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3945.9	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #12	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4050.7	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #13	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3856.6	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #14	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3981.1	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #15	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3964.4	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #16	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3888.8	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #17	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3961.4	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #18	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3998.8	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #19	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3814.1	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	4115.1	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #20	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3831.7	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #21	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3945.4	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #3	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4102.7	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #4	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3947.3	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #5	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	4003.9	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #6	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	4003.7	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #7	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	4011.7	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #8	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	4060.4	Semi standard non polar	33892256
Ganoderic acid theta,2TMS,isomer #9	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3869.1	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3959.4	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #10	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3825.2	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #11	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3846.7	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #12	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	3842.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #13	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3746.8	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #14	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3774.3	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #15	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3853.3	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #16	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3918.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #17	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3740.3	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #18	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3825.1	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #19	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3814.3	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3933.7	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #20	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3792.4	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #21	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3809.1	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #22	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3850.8	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #23	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3677.7	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #24	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3719.9	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #25	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3782.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #26	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3768.1	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #27	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3857.7	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #28	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3878.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #29	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	3712.6	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #3	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3789.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #30	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3730.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #31	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3837.3	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #32	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3709.8	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #33	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3765.0	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #34	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3852.0	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #35	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3725.2	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #4	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3881.5	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #5	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3865.9	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #6	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	3970.9	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #7	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3834.2	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #8	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3865.0	Semi standard non polar	33892256
Ganoderic acid theta,3TMS,isomer #9	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	3897.4	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3827.6	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #10	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3761.6	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #11	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3723.4	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #12	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	3711.7	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #13	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	3772.2	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #14	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3666.9	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #15	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3717.6	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #16	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	3761.8	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #17	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3634.6	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #18	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3678.1	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #19	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	3713.8	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3714.8	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #20	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3697.0	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #21	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3680.9	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #22	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3724.7	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #23	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3768.6	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #24	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3607.7	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #25	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3643.8	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #26	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3708.1	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #27	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3621.7	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #28	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3671.5	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #29	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3719.1	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #3	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3774.2	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #30	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3638.1	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #31	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3655.9	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #32	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3696.4	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #33	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3765.2	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #34	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3671.9	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #35	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3677.2	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #4	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3798.3	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #5	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3682.1	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #6	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3737.9	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #7	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3756.7	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3666.2	Semi standard non polar	33892256
Ganoderic acid theta,4TMS,isomer #9	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3699.2	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)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	3627.1	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)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	4027.7	Standard non polar	33892256
Ganoderic acid theta,5TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3645.2	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3778.5	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #11	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3584.3	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #11	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3786.1	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #12	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3623.2	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #12	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3933.4	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #13	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	3653.7	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #13	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	3748.0	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #14	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3652.3	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #14	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3725.2	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #15	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3614.2	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #15	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O)C12C)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	3745.9	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #16	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3566.6	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #16	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3797.0	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #17	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3615.2	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #17	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3945.2	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #18	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3674.9	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #18	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3723.8	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #19	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3595.5	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #19	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3753.0	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #2	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3654.1	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #2	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3789.9	Standard non polar	33892256
Ganoderic acid theta,5TMS,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)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3600.7	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,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)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3709.1	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #21	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3641.3	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #21	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3737.2	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #3	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3704.5	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #3	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3956.9	Standard non polar	33892256
Ganoderic acid theta,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3620.5	Semi standard non polar	33892256
Ganoderic acid theta,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O	3816.6	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #5	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)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	3660.0	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #5	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)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	3976.3	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #6	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3712.6	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #6	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3740.7	Standard non polar	33892256
Ganoderic acid theta,5TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3570.8	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,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)=C(O[Si](C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3846.9	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #8	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)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	3610.6	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #8	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C12C)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	3986.5	Standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #9	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3670.3	Semi standard non polar	33892256
Ganoderic acid theta,5TMS,isomer #9	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C)C12C)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	3764.9	Standard non polar	33892256
Ganoderic acid theta,1TBDMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4478.7	Semi standard non polar	33892256
Ganoderic acid theta,1TBDMS,isomer #2	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4412.2	Semi standard non polar	33892256
Ganoderic acid theta,1TBDMS,isomer #3	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4381.8	Semi standard non polar	33892256
Ganoderic acid theta,1TBDMS,isomer #4	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4439.1	Semi standard non polar	33892256
Ganoderic acid theta,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)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4289.1	Semi standard non polar	33892256
Ganoderic acid theta,1TBDMS,isomer #6	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4345.0	Semi standard non polar	33892256
Ganoderic acid theta,1TBDMS,isomer #7	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4362.2	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4536.2	Semi standard non polar	33892256
Ganoderic acid theta,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)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4396.6	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #11	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4404.2	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #12	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4521.1	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #13	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4345.4	Semi standard non polar	33892256
Ganoderic acid theta,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)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4444.3	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #15	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4428.3	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #16	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4398.8	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,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)C(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4442.1	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #18	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4477.9	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #19	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)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4295.8	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4609.8	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #20	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4306.1	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #21	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4392.7	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #3	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4571.2	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #4	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4437.7	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #5	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)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 theta,2TBDMS,isomer #6	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4468.2	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #7	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4477.1	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #8	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4532.1	Semi standard non polar	33892256
Ganoderic acid theta,2TBDMS,isomer #9	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4361.5	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #1	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)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	4650.3	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #10	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)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	4510.9	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #11	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	4521.7	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #12	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4534.8	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #13	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)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4420.2	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #14	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)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	4439.9	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #15	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	4500.5	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #16	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)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	4602.2	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #17	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4402.3	Semi standard non polar	33892256
Ganoderic acid theta,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)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4491.1	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #19	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)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	4488.7	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #2	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)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	4626.8	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #20	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)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	4483.8	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #21	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	4502.6	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #22	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4534.3	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #23	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)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4329.6	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #24	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)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	4374.5	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #25	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	4417.1	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #26	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4468.2	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #27	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4548.9	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #28	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)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	4556.6	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #29	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)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(=O)O	4378.3	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #3	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4473.7	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #30	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4376.4	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #31	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4472.5	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #32	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)=C(O)C12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4397.8	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #33	C/C(=C\C(O)CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)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	4431.2	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #34	C/C(=C\C(O)CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O)C12C)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	4499.5	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #35	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)=C(O)C12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4352.3	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #4	C/C(=C\C(CC(C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4562.6	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #5	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C12C)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	4544.2	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #6	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4674.4	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #7	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C12C)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	4543.9	Semi standard non polar	33892256
Ganoderic acid theta,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)C(O)C12C)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	4557.6	Semi standard non polar	33892256
Ganoderic acid theta,3TBDMS,isomer #9	C/C(=C\C(CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)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	4584.2	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 theta GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w29-0032590000-f0c38f07bb4698aa4abd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (2 TMS) - 70eV, Positive	splash10-0bt9-1011019000-30f7b575f4e773129ca5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid theta GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 theta 10V, Positive-QTOF	splash10-03dj-0000890000-a3052a022844e7a2a58a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 20V, Positive-QTOF	splash10-00rb-2000910000-6b97a9d83833e6e52fb6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 40V, Positive-QTOF	splash10-0gba-6612910000-2a77b19000ccd9b96f61	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 10V, Negative-QTOF	splash10-004i-1000290000-5c403dbf76ac25be276c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 20V, Negative-QTOF	splash10-02vr-3000960000-e2e8910aed4ff5a7807b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 40V, Negative-QTOF	splash10-07vi-8121920000-839816487bd2b3338a25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 10V, Negative-QTOF	splash10-002r-0000970000-b9431a889db1e86b6534	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 20V, Negative-QTOF	splash10-014i-0000910000-1ee1984b1c942f5f22da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 40V, Negative-QTOF	splash10-014i-1000900000-5ddac0edfe6cd96f3c4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 10V, Positive-QTOF	splash10-0532-0107930000-10ebea02b2c77be8c213	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 20V, Positive-QTOF	splash10-0159-1205900000-8a9bb809d567410a4bc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid theta 40V, Positive-QTOF	splash10-01vx-9512400000-a72dbac7fc91c0d6ff95	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015179

KNApSAcK ID

C00031805

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

131751954

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 theta (HMDB0036310)

MOL for HMDB0036310 (Ganoderic acid theta)

3D MOL for HMDB0036310 (Ganoderic acid theta)

3D SDF for HMDB0036310 (Ganoderic acid theta)

3D-SDF for HMDB0036310 (Ganoderic acid theta)

PDB for HMDB0036310 (Ganoderic acid theta)

3D PDB for HMDB0036310 (Ganoderic acid theta)

SMILES for HMDB0036310 (Ganoderic acid theta)

INCHI for HMDB0036310 (Ganoderic acid theta)

Structure for HMDB0036310 (Ganoderic acid theta)

3D Structure for HMDB0036310 (Ganoderic acid theta)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra