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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:43:25 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035709

Secondary Accession Numbers

HMDB35709

Metabolite Identification

Common Name

Ganoderenic acid B

Description

Ganoderenic acid B, also known as ganoderenate b, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderenic acid B 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 05061308402D          

 37 40  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    4.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    3.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 26  2  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0035709
     RDKit          3D
Ganoderenic acid B
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.1852   -3.5013    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -2.0598    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.6173    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -0.3418    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.2795    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    0.9212   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    2.0063   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    1.5685   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.3182    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    1.7721    2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    3.2728    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -1.2431   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.0241   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.9818   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.8450   -2.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.7607   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.4115   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.6091   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.1568    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.4307    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8802    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.1751    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.0187    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -2.1712    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.7803    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.2193    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0558    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -0.2165    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -0.2130    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -0.0729    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    0.9780   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    1.1050   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    2.2165    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.8643   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.2058   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.2309   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.2026   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -3.9020    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -3.7132    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -4.0987   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -2.3794    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.9047   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.3309    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.8985   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    2.3704   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    1.3482   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    0.6686   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    3.2162    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.2343   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.4829   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -3.0442   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.1043   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.9648   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.1430   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.1210    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.0716    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.7632    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -2.5370    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -2.9670    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.4634    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.9659    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.3589    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.9249    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.6296    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    0.5136    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -1.2120    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.1771    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0882   -0.9545    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    1.7130   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    0.1259   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728    1.6441   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    2.2656    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    2.1603    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    3.1556    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.8365   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.8071   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.1866   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.7586   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -2.5009    0.4504 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END


  Mrv0541 05061308402D          

 37 40  0  0  0  0            999 V2000
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6136    2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    4.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728    3.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 36 26  2  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035709

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-

> <INCHI_KEY>
QECQJYAIIIIKJB-GDNBJRDFSA-N

> <FORMULA>
C30H42O7

> <MOLECULAR_WEIGHT>
514.6503

> <EXACT_MASS>
514.293053698

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74612635646555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.2575475693333344

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.514632516598368

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.278999214680921

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806953877050932

> <JCHEM_POLAR_SURFACE_AREA>
128.96999999999997

> <JCHEM_REFRACTIVITY>
139.75600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035709
     RDKit          3D
Ganoderenic acid B
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.1852   -3.5013    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -2.0598    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.6173    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -0.3418    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.2795    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    0.9212   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    2.0063   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    1.5685   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.3182    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    1.7721    2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    3.2728    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -1.2431   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.0241   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.9818   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.8450   -2.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.7607   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.4115   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.6091   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.1568    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.4307    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8802    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.1751    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.0187    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -2.1712    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.7803    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.2193    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0558    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -0.2165    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -0.2130    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -0.0729    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    0.9780   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    1.1050   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    2.2165    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.8643   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.2058   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.2309   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.2026   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -3.9020    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -3.7132    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -4.0987   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -2.3794    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.9047   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.3309    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.8985   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    2.3704   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    1.3482   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    0.6686   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    3.2162    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.2343   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.4829   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -3.0442   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.1043   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.9648   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.1430   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.1210    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.0716    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.7632    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -2.5370    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -2.9670    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.4634    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.9659    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.3589    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.9249    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.6296    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    0.5136    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -1.2120    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.1771    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0882   -0.9545    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    1.7130   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    0.1259   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728    1.6441   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    2.2656    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    2.1603    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    3.1556    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.8365   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.8071   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.1866   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.7586   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -2.5009    0.4504 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.879   5.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.773   3.446   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.353   4.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.718   2.230   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.408   6.088   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.244   2.440   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.988   7.514   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.883   5.877   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   22                                                       
CONECT    9    8   28                                                       
CONECT   10   15   17                                                       
CONECT   11   16   17                                                       
CONECT   12   18   23                                                       
CONECT   13   19   21                                                       
CONECT   14   20   29                                                       
CONECT   15    1   10   18                                                  
CONECT   16    2   11   26                                                  
CONECT   17   10   11   31                                                  
CONECT   18   12   15   29                                                  
CONECT   19   13   25   32                                                  
CONECT   20   14   24   33                                                  
CONECT   21   13   27   28                                                  
CONECT   22    8   27   34                                                  
CONECT   23   12   30   35                                                  
CONECT   24   20   25   28                                                  
CONECT   25   19   24   30                                                  
CONECT   26   16   36   37                                                  
CONECT   27    3    4   21   22                                             
CONECT   28    5    9   21   24                                             
CONECT   29    6   14   18   30                                             
CONECT   30    7   23   25   29                                             
CONECT   31   17                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   26                                                            
CONECT   37   26                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0035709
HETATM    1  C1  UNL     1       3.185  -3.501   0.433  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.441  -2.060   0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.636  -1.617   0.378  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.226  -0.342   0.196  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.467  -0.279   0.630  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.773   0.921  -0.363  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.865   2.006  -0.258  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.097   1.569  -1.012  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.158   2.318   1.147  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.593   1.772   2.126  1.00  0.00           O  
HETATM   11  O3  UNL     1       7.116   3.273   1.418  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.442  -1.243  -0.559  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.997  -2.024  -1.835  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.519  -1.982  -1.762  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.173  -2.845  -2.271  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.222  -0.761  -1.001  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.698   0.411  -1.821  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.134  -0.609  -0.518  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.346   0.157   0.539  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.260   0.431   1.490  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.476   0.880   2.645  1.00  0.00           O  
HETATM   22  C17 UNL     1       1.177   0.175   1.100  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.153  -1.019   0.196  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.635  -2.171   0.973  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.696   0.780   0.823  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.364   2.219   1.258  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.234   0.056   2.005  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.678  -0.216   2.054  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.417  -0.213   0.768  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.791  -0.073   1.076  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.027   0.978  -0.031  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.832   1.105  -1.314  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.346   2.216   0.769  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.552   0.864  -0.369  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.409  -0.206  -1.388  1.00  0.00           C  
HETATM   36  C30 UNL     1      -2.343  -1.231  -1.103  1.00  0.00           C  
HETATM   37  O7  UNL     1      -2.826  -2.203  -0.231  1.00  0.00           O  
HETATM   38  H1  UNL     1       2.265  -3.902   0.033  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.342  -3.713   1.503  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.011  -4.099  -0.074  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.331  -2.379   0.866  1.00  0.00           H  
HETATM   42  H5  UNL     1       4.556   0.905  -1.461  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.940   1.331   0.229  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.450   2.899  -0.756  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.420   2.370  -1.706  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.887   1.348  -0.262  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.843   0.669  -1.629  1.00  0.00           H  
HETATM   48  H11 UNL     1       8.061   3.216   1.053  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.746  -0.234  -0.895  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.416  -1.483  -2.702  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.407  -3.044  -1.836  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.148   0.104  -2.798  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.243   0.965  -2.120  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.302   1.143  -1.287  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.713  -0.121   2.028  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.645   1.072   0.705  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.235  -1.763   1.593  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.334  -2.537   1.744  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.143  -2.967   0.375  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.288   2.463   1.132  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.895   2.966   0.621  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.570   2.359   2.342  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.698  -0.925   2.190  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.970   0.630   2.946  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.208   0.514   2.738  1.00  0.00           H  
HETATM   66  H29 UNL     1      -4.898  -1.212   2.550  1.00  0.00           H  
HETATM   67  H30 UNL     1      -5.325  -1.177   0.262  1.00  0.00           H  
HETATM   68  H31 UNL     1      -7.088  -0.954   1.421  1.00  0.00           H  
HETATM   69  H32 UNL     1      -5.275   1.713  -2.049  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.152   0.126  -1.717  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.773   1.644  -1.076  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.889   2.266   1.749  1.00  0.00           H  
HETATM   73  H36 UNL     1      -6.461   2.160   0.953  1.00  0.00           H  
HETATM   74  H37 UNL     1      -5.238   3.156   0.159  1.00  0.00           H  
HETATM   75  H38 UNL     1      -3.320   1.837  -0.906  1.00  0.00           H  
HETATM   76  H39 UNL     1      -4.358  -0.807  -1.521  1.00  0.00           H  
HETATM   77  H40 UNL     1      -3.205   0.187  -2.425  1.00  0.00           H  
HETATM   78  H41 UNL     1      -2.166  -1.759  -2.062  1.00  0.00           H  
HETATM   79  H42 UNL     1      -2.203  -2.501   0.450  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3   12
CONECT    3    4   41
CONECT    4    5    5    6
CONECT    6    7   42   43
CONECT    7    8    9   44
CONECT    8   45   46   47
CONECT    9   10   10   11
CONECT   11   48
CONECT   12   13   23   49
CONECT   13   14   50   51
CONECT   14   15   15   16
CONECT   16   17   18   23
CONECT   17   52   53   54
CONECT   18   19   19   36
CONECT   19   20   25
CONECT   20   21   21   22
CONECT   22   23   55   56
CONECT   23   24
CONECT   24   57   58   59
CONECT   25   26   27   34
CONECT   26   60   61   62
CONECT   27   28   63   64
CONECT   28   29   65   66
CONECT   29   30   31   67
CONECT   30   68
CONECT   31   32   33   34
CONECT   32   69   70   71
CONECT   33   72   73   74
CONECT   34   35   75
CONECT   35   36   76   77
CONECT   36   37   78
CONECT   37   79
END

HMDB0035709
     RDKit          3D
Ganoderenic acid B
 79 82  0  0  0  0  0  0  0  0999 V2000
    3.1852   -3.5013    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -2.0598    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.6173    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2258   -0.3418    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.2795    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    0.9212   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    2.0063   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    1.5685   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    2.3182    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    1.7721    2.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164    3.2728    1.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -1.2431   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.0241   -1.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.9818   -1.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -2.8450   -2.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.7607   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.4115   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -0.6091   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    0.1568    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.4307    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.8802    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    0.1751    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -1.0187    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -2.1712    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    0.7803    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    2.2193    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.0558    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -0.2165    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -0.2130    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906   -0.0729    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    0.9780   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320    1.1050   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    2.2165    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    0.8643   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.2058   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427   -1.2309   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.2026   -0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -3.9020    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -3.7132    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -4.0987   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315   -2.3794    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5559    0.9047   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397    1.3309    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    2.8985   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197    2.3704   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866    1.3482   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    0.6686   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    3.2162    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -0.2343   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -1.4829   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -3.0442   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.1043   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    0.9648   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    1.1430   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.1210    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    1.0716    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.7632    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -2.5370    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434   -2.9670    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    2.4634    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.9659    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.3589    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.9249    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    0.6296    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081    0.5136    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -1.2120    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254   -1.1771    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0882   -0.9545    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    1.7130   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520    0.1259   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728    1.6441   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891    2.2656    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    2.1603    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2376    3.1556    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.8365   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.8071   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.1866   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.7586   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -2.5009    0.4504 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderenate b	Generator
3b,7b-Dihydroxy-11,15,23-trioxolanosta-8,20(22)e-dien-26-Oic acid	HMDB
(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoate	Generator

Chemical Formula

C₃₀H₄₂O₇

Average Molecular Weight

514.6503

Monoisotopic Molecular Weight

514.293053698

IUPAC Name

(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

Traditional Name

(5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid

CAS Registry Number

100665-41-6

SMILES

CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O

InChI Identifier

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10-

InChI Key

QECQJYAIIIIKJB-GDNBJRDFSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035709)
Cell membrane (HMDB: HMDB0035709)

Cellular substructure

Extracellular (HMDB: HMDB0035709)
Membrane (HMDB: HMDB0035709)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035709)

Source

Endogenous

Endogenous (HMDB: HMDB0035709)

Plant

Plant (HMDB: HMDB0035709)

Animal

Animal (HMDB: HMDB0035709)

Exogenous

Food

Food (HMDB: HMDB0035709)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035709)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035709)

Cellular process

Cell signaling (HMDB: HMDB0035709)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035709)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035709)

Nutrient

Nutrient (HMDB: HMDB0035709)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035709)

Emulsifier (HMDB: HMDB0035709)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	211 - 214 °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	0.012 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.76 m³·mol⁻¹	ChemAxon
Polarizability	54.75 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
DeepCCS	[M-2H]-	252.735	30932474
DeepCCS	[M+Na]+	228.16	30932474
AllCCS	[M+H]+	220.5	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	221.8	32859911
AllCCS	[M+Na]+	222.2	32859911
AllCCS	[M-H]-	223.0	32859911
AllCCS	[M+Na-2H]-	225.7	32859911
AllCCS	[M+HCOO]-	228.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderenic acid B	CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O	4972.1	Standard polar	33892256
Ganoderenic acid B	CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O	3417.5	Standard non polar	33892256
Ganoderenic acid B	CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O	4125.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderenic acid B,1TMS,isomer #1	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	4026.6	Semi standard non polar	33892256
Ganoderenic acid B,1TMS,isomer #2	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3993.0	Semi standard non polar	33892256
Ganoderenic acid B,1TMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4068.1	Semi standard non polar	33892256
Ganoderenic acid B,1TMS,isomer #4	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4182.1	Semi standard non polar	33892256
Ganoderenic acid B,1TMS,isomer #5	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3908.8	Semi standard non polar	33892256
Ganoderenic acid B,1TMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3904.7	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #1	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3972.9	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #10	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4130.3	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #11	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3844.2	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #12	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3845.0	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #13	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3918.0	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #14	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3970.8	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #15	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3694.5	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #2	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3873.2	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #3	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	4073.3	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #4	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3747.3	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #5	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3766.7	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3941.2	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #7	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	4037.4	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #8	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3767.7	Semi standard non polar	33892256
Ganoderenic acid B,2TMS,isomer #9	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3729.4	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #1	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3822.1	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #10	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3585.8	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #11	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3946.0	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #12	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3722.5	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #13	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3692.4	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #14	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3787.1	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #15	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3795.7	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #16	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3583.0	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #17	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3842.5	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #18	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3882.8	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #19	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3633.6	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #2	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	4000.4	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #20	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3739.5	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3707.9	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #4	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3731.2	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #5	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3899.6	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3653.9	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #7	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3643.6	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #8	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3777.1	Semi standard non polar	33892256
Ganoderenic acid B,3TMS,isomer #9	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3840.0	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #1	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3835.9	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #1	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3942.9	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #10	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3657.7	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #10	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3692.7	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #11	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3721.8	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #11	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3744.5	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #12	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3730.2	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #12	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3884.8	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #13	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3557.6	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #13	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3668.3	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #14	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3649.9	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #14	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3704.2	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #15	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3678.9	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #15	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	3749.2	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #2	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3630.9	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #2	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3658.9	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3628.6	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3771.5	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #4	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3730.2	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #4	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3729.5	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #5	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3779.7	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #5	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3883.9	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3564.6	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3664.0	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #7	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3689.5	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #7	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3705.9	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #8	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3716.1	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #8	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3838.8	Standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #9	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3530.8	Semi standard non polar	33892256
Ganoderenic acid B,4TMS,isomer #9	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3609.7	Standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #1	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3658.5	Semi standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #1	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3713.6	Standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #2	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3680.3	Semi standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #2	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3852.0	Standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3504.6	Semi standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3641.0	Standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #4	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3605.9	Semi standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #4	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O	3724.1	Standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #5	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3582.4	Semi standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #5	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C	3661.6	Standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #6	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3593.7	Semi standard non polar	33892256
Ganoderenic acid B,5TMS,isomer #6	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C1C=C(O[Si](C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C	3729.4	Standard non polar	33892256
Ganoderenic acid B,1TBDMS,isomer #1	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4255.2	Semi standard non polar	33892256
Ganoderenic acid B,1TBDMS,isomer #2	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4224.3	Semi standard non polar	33892256
Ganoderenic acid B,1TBDMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4308.7	Semi standard non polar	33892256
Ganoderenic acid B,1TBDMS,isomer #4	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4412.6	Semi standard non polar	33892256
Ganoderenic acid B,1TBDMS,isomer #5	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4147.0	Semi standard non polar	33892256
Ganoderenic acid B,1TBDMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4144.5	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #1	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4439.6	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #10	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4564.6	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #11	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4291.7	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #12	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4291.3	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #13	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4349.6	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #14	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4406.7	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #15	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4117.9	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #2	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4347.4	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #3	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4532.1	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #4	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4219.9	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #5	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4227.3	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4403.5	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #7	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4475.5	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #8	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4223.3	Semi standard non polar	33892256
Ganoderenic acid B,2TBDMS,isomer #9	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4199.5	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #1	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4521.3	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #10	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4202.6	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #11	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4608.8	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #12	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4379.4	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #13	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4358.6	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #14	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4416.0	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #15	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4429.7	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #16	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4206.6	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #17	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4470.4	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #18	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4490.2	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #19	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4248.4	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #2	C/C(=C/C(=CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4670.3	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #20	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O)C(C)(C)C1CC3O	4309.7	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #3	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4379.0	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #4	C/C(=C/C(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4397.6	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #5	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4575.3	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #6	C/C(=C/C(=O)CC(C)C(=O)O)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4325.1	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #7	C/C(=C/C(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O[Si](C)(C)C(C)(C)C	4329.4	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #8	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1C=C(O[Si](C)(C)C(C)(C)C)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4416.2	Semi standard non polar	33892256
Ganoderenic acid B,3TBDMS,isomer #9	C/C(=C/C(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C1CC(=O)C2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3O	4468.4	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 - Ganoderenic acid B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0102900000-bcac0cf9e2a2324c2218	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderenic acid B GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2011119000-92436ea23a374c855b23	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 10V, Positive-QTOF	splash10-00mk-0001910000-233578ec76916b5fe6aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 20V, Positive-QTOF	splash10-0fba-1001900000-1f5b59fbd36bbd5b3c46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 40V, Positive-QTOF	splash10-0uxu-6206900000-0ab0142b8e431b44c612	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 10V, Negative-QTOF	splash10-03di-0000790000-31495d52419c7aeeae7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 20V, Negative-QTOF	splash10-0h2b-5102920000-6cff8972f6c579970c98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 40V, Negative-QTOF	splash10-0kfw-7024900000-4d597fd7d60efcdc18ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 10V, Positive-QTOF	splash10-0059-1205910000-38d10260412365f679ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 20V, Positive-QTOF	splash10-001l-8609100000-858c62d0635145f63e4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 40V, Positive-QTOF	splash10-0cel-9515000000-0904acff04f7f8be6905	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 10V, Negative-QTOF	splash10-03di-0000590000-3f8a7602aecf3ab7ba3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 20V, Negative-QTOF	splash10-02ti-0002920000-200494f5f9e6f4f10f56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderenic acid B 40V, Negative-QTOF	splash10-0fbi-2001900000-576a172903236641d66d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014431

KNApSAcK ID

C00030350

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

131751853

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 Ganoderenic acid B (HMDB0035709)

MOL for HMDB0035709 (Ganoderenic acid B)

3D MOL for HMDB0035709 (Ganoderenic acid B)

3D SDF for HMDB0035709 (Ganoderenic acid B)

3D-SDF for HMDB0035709 (Ganoderenic acid B)

PDB for HMDB0035709 (Ganoderenic acid B)

3D PDB for HMDB0035709 (Ganoderenic acid B)

SMILES for HMDB0035709 (Ganoderenic acid B)

INCHI for HMDB0035709 (Ganoderenic acid B)

Structure for HMDB0035709 (Ganoderenic acid B)

3D Structure for HMDB0035709 (Ganoderenic acid B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra