Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:37 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033079

Secondary Accession Numbers

HMDB33079

Metabolite Identification

Common Name

Ganoderic acid V

Description

Ganoderic acid V, also known as ganoderate V, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid V 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 05061306542D          

 38 41  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  2  0  0  0  0
 20  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  2  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31  7  1  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35 25  2  0  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 20  1  0  0  0  0
 38 26  1  0  0  0  0
M  END

HMDB0033079
     RDKit          3D
Ganoderic acid V
 86 89  0  0  0  0  0  0  0  0999 V2000
   -1.7388   -4.5924   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -3.7960   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -4.0479   -2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.6654   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.8753   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.7230   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.7006   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.1984   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.4434   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.7147    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.1376    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.0340    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    1.8576    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.9613    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    0.6647    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809    0.5385    2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.3884    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.3001   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.4755   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.8994    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.1000    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2702    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.3450   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.3499   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -1.6092   -2.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5899   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.1772   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    1.2880    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    2.6322    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.3731   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.9337    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    1.0219    2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.4456    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.3436    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.3392    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.8232    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.4234   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.0749   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -4.2351    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -5.6861   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -4.5926   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -2.2889   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.6375   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -1.2091   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.0991    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.2045   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -1.3212    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.3404   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -1.6062   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.1641    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.5989    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.3201   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.7973   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    3.0088    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    3.9063    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    2.8556    3.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539    2.9490    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382   -1.2953    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.2409   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.0027   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.2303   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.7019   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.3859    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -1.0308    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.3551    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.1205   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -1.6649   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.6056   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.5186   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.6772   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    2.6099    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    3.1762    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    3.2860   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    0.4466   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    2.1805   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735    1.6690    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.2331    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451   -0.4626    3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.3426    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    1.3164    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -2.2120    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8241    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -2.4176    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.0240   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.0260   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.7627   -3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37  5  1  0
 37 18  1  0
 35 22  1  0
 35 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END


  Mrv0541 05061306542D          

 38 41  0  0  0  0            999 V2000
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -4.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  2  0  0  0  0
 20  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  1  0  0  0  0
 25 13  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  2  0  0  0  0
 27 23  1  0  0  0  0
 28 19  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31  7  1  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 20  2  0  0  0  0
 34 23  1  0  0  0  0
 35 25  2  0  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 20  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033079

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11-

> <INCHI_KEY>
KUXMNDKEYFTKBS-ODLFYWEKSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.7199

> <EXACT_MASS>
528.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.105207724544165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
5.441396102

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.572979659914711

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.619272124701855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855772434812735

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
147.6221

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033079
     RDKit          3D
Ganoderic acid V
 86 89  0  0  0  0  0  0  0  0999 V2000
   -1.7388   -4.5924   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -3.7960   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -4.0479   -2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.6654   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.8753   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.7230   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.7006   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.1984   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.4434   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.7147    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.1376    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.0340    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    1.8576    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.9613    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    0.6647    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809    0.5385    2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.3884    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.3001   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.4755   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.8994    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.1000    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2702    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.3450   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.3499   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -1.6092   -2.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5899   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.1772   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    1.2880    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    2.6322    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.3731   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.9337    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    1.0219    2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.4456    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.3436    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.3392    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.8232    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.4234   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.0749   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -4.2351    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -5.6861   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -4.5926   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -2.2889   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.6375   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -1.2091   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.0991    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.2045   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -1.3212    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.3404   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -1.6062   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.1641    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.5989    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.3201   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.7973   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    3.0088    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    3.9063    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    2.8556    3.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539    2.9490    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382   -1.2953    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.2409   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.0027   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.2303   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.7019   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.3859    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -1.0308    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.3551    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.1205   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -1.6649   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.6056   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.5186   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.6772   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    2.6099    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    3.1762    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    3.2860   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    0.4466   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    2.1805   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735    1.6690    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.2331    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451   -0.4626    3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.3426    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    1.3164    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -2.2120    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8241    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -2.4176    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.0240   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.0260   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.7627   -3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37  5  1  0
 37 18  1  0
 35 22  1  0
 35 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  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       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.018  -5.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.033   3.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.982   2.359   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.913  -6.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.625   1.632   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.858  -8.205   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.290   1.546   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   11                                                       
CONECT   10    9   18                                                       
CONECT   11    9   19                                                       
CONECT   12   15   21                                                       
CONECT   13   14   25                                                       
CONECT   14   13   30                                                       
CONECT   15   12   31                                                       
CONECT   16   22   26                                                       
CONECT   17   23   24                                                       
CONECT   18    1   10   22                                                  
CONECT   19    2   11   28                                                  
CONECT   20    3   33   38                                                  
CONECT   21   12   27   30                                                  
CONECT   22   16   18   31                                                  
CONECT   23   17   27   34                                                  
CONECT   24   17   29   30                                                  
CONECT   25   13   29   35                                                  
CONECT   26   16   32   38                                                  
CONECT   27   21   23   32                                                  
CONECT   28   19   36   37                                                  
CONECT   29    4    5   24   25                                             
CONECT   30    6   14   21   24                                             
CONECT   31    7   15   22   32                                             
CONECT   32    8   26   27   31                                             
CONECT   33   20                                                            
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   28                                                            
CONECT   37   28                                                            
CONECT   38   20   26                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0033079
HETATM    1  C1  UNL     1      -1.739  -4.592  -0.179  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.085  -3.796  -1.234  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.119  -4.048  -2.459  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.358  -2.665  -0.916  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.278  -1.875  -1.826  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.758  -1.723  -1.707  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.971  -0.701  -0.580  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.376  -0.198  -0.680  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.291  -1.443  -0.531  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.832   0.715   0.406  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.269   1.138   0.096  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.819   2.034   1.071  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.856   1.858   1.816  1.00  0.00           C  
HETATM   14  C12 UNL     1       7.275   2.961   2.805  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.664   0.665   1.781  1.00  0.00           C  
HETATM   16  O3  UNL     1       8.681   0.539   2.538  1.00  0.00           O  
HETATM   17  O4  UNL     1       7.408  -0.388   0.958  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.888   0.300  -0.898  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.356   1.476  -1.717  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.279   0.899   0.349  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.569  -0.100   1.102  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.786  -0.270   0.231  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.539  -0.345  -1.075  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.749  -0.350  -1.981  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.239  -1.609  -2.221  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.779   0.590  -1.406  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.228   0.177  -0.037  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.059   1.288   0.559  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.396   2.632   0.478  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.330   1.373  -0.275  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.462   0.934   1.938  1.00  0.00           C  
HETATM   32  O6  UNL     1      -6.609   1.022   2.361  1.00  0.00           O  
HETATM   33  C27 UNL     1      -4.427   0.446   2.861  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.081   0.344   2.196  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.142  -0.339   0.845  1.00  0.00           C  
HETATM   36  C30 UNL     1      -3.347  -1.823   1.195  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.187  -0.423  -1.682  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.254   0.075  -3.125  1.00  0.00           C  
HETATM   39  H1  UNL     1      -1.470  -4.235   0.828  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.471  -5.686  -0.268  1.00  0.00           H  
HETATM   41  H3  UNL     1      -2.855  -4.593  -0.258  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.084  -2.289  -2.837  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.316  -2.637  -1.608  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.113  -1.209  -2.624  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.802  -1.099   0.412  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.611   0.204  -1.682  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.954  -1.321   0.350  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.663  -2.340  -0.243  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.914  -1.606  -1.405  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.926   0.164   1.394  1.00  0.00           H  
HETATM   51  H13 UNL     1       3.268   1.599   0.623  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.861   0.320  -0.307  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.107   1.797  -0.852  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.296   3.009   1.213  1.00  0.00           H  
HETATM   55  H17 UNL     1       6.992   3.906   2.298  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.664   2.856   3.700  1.00  0.00           H  
HETATM   57  H19 UNL     1       8.354   2.949   2.948  1.00  0.00           H  
HETATM   58  H20 UNL     1       7.238  -1.295   1.350  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.049   1.241  -2.525  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.420   2.003  -2.074  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.775   2.230  -0.999  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.432   1.702  -0.004  1.00  0.00           H  
HETATM   63  H25 UNL     1       0.962   1.386   1.025  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.034  -1.031   1.269  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.786   0.355   2.071  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.468   0.121  -2.967  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.605  -1.665  -3.153  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.363   1.606  -1.463  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.679   0.519  -2.085  1.00  0.00           H  
HETATM   70  H32 UNL     1      -4.955  -0.677  -0.195  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.323   2.610   0.311  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.606   3.176   1.440  1.00  0.00           H  
HETATM   73  H35 UNL     1      -4.838   3.286  -0.313  1.00  0.00           H  
HETATM   74  H36 UNL     1      -6.509   0.447  -0.839  1.00  0.00           H  
HETATM   75  H37 UNL     1      -6.218   2.180  -1.053  1.00  0.00           H  
HETATM   76  H38 UNL     1      -7.174   1.669   0.378  1.00  0.00           H  
HETATM   77  H39 UNL     1      -4.319   1.233   3.664  1.00  0.00           H  
HETATM   78  H40 UNL     1      -4.745  -0.463   3.382  1.00  0.00           H  
HETATM   79  H41 UNL     1      -2.482  -0.343   2.867  1.00  0.00           H  
HETATM   80  H42 UNL     1      -2.607   1.316   2.201  1.00  0.00           H  
HETATM   81  H43 UNL     1      -2.429  -2.212   1.671  1.00  0.00           H  
HETATM   82  H44 UNL     1      -4.124  -1.824   1.998  1.00  0.00           H  
HETATM   83  H45 UNL     1      -3.654  -2.418   0.336  1.00  0.00           H  
HETATM   84  H46 UNL     1      -0.748   1.024  -3.264  1.00  0.00           H  
HETATM   85  H47 UNL     1       0.782   0.026  -3.519  1.00  0.00           H  
HETATM   86  H48 UNL     1      -0.771  -0.763  -3.695  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   42
CONECT    6    7   43   44
CONECT    7    8   18   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   13   54
CONECT   13   14   15
CONECT   14   55   56   57
CONECT   15   16   16   17
CONECT   17   58
CONECT   18   19   20   37
CONECT   19   59   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   23   35
CONECT   23   24   37
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   68   69
CONECT   27   28   35   70
CONECT   28   29   30   31
CONECT   29   71   72   73
CONECT   30   74   75   76
CONECT   31   32   32   33
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36
CONECT   36   81   82   83
CONECT   37   38
CONECT   38   84   85   86
END

HMDB0033079
     RDKit          3D
Ganoderic acid V
 86 89  0  0  0  0  0  0  0  0999 V2000
   -1.7388   -4.5924   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -3.7960   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -4.0479   -2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.6654   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.8753   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.7230   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.7006   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.1984   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -1.4434   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    0.7147    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    1.1376    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.0340    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    1.8576    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.9613    2.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638    0.6647    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6809    0.5385    2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.3884    0.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    0.3001   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.4755   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    0.8994    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -0.1000    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2702    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -0.3450   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -0.3499   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -1.6092   -2.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5899   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    0.1772   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    1.2880    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    2.6322    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    1.3731   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    0.9337    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    1.0219    2.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.4456    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    0.3436    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.3392    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474   -1.8232    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.4234   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540    0.0749   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -4.2351    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -5.6861   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -4.5926   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -2.2889   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -2.6375   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -1.2091   -2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.0991    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110    0.2045   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541   -1.3212    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.3404   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   -1.6062   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    0.1641    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.5989    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.3201   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    1.7973   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    3.0088    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    3.9063    2.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636    2.8556    3.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3539    2.9490    2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382   -1.2953    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.2409   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.0027   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.2303   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.7019   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    1.3859    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -1.0308    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    0.3551    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.1205   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -1.6649   -3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629    1.6056   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.5186   -2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.6772   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233    2.6099    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    3.1762    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    3.2860   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    0.4466   -0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    2.1805   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1735    1.6690    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190    1.2331    3.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451   -0.4626    3.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.3426    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    1.3164    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -2.2120    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.8241    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542   -2.4176    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.0240   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    0.0260   -3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -0.7627   -3.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37  5  1  0
 37 18  1  0
 35 22  1  0
 35 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 17 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 34 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate V	Generator
15-Acetoxy-7-hydroxy-3-oxolanosta-8,24-dien-26-Oic acid	HMDB
(2Z)-6-[12-(Acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Molecular Weight

528.7199

Monoisotopic Molecular Weight

528.345089268

IUPAC Name

(2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

86377-50-6

SMILES

CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11-

InChI Key

KUXMNDKEYFTKBS-ODLFYWEKSA-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: HMDB0033079)
Cell membrane (HMDB: HMDB0033079)

Cellular substructure

Extracellular (HMDB: HMDB0033079)
Membrane (HMDB: HMDB0033079)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033079)

Source

Endogenous

Endogenous (HMDB: HMDB0033079)

Plant

Plant (HMDB: HMDB0033079)

Animal

Animal (HMDB: HMDB0033079)

Exogenous

Food

Food (HMDB: HMDB0033079)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033079)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033079)

Cellular process

Cell signaling (HMDB: HMDB0033079)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033079)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033079)

Nutrient

Nutrient (HMDB: HMDB0033079)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033079)

Emulsifier (HMDB: HMDB0033079)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.83	ALOGPS
logP	5.44	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.62 m³·mol⁻¹	ChemAxon
Polarizability	60.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.147	31661259
DarkChem	[M-H]-	216.798	31661259
DeepCCS	[M-2H]-	254.816	30932474
DeepCCS	[M+Na]+	230.239	30932474
AllCCS	[M+H]+	226.9	32859911
AllCCS	[M+H-H2O]+	225.5	32859911
AllCCS	[M+NH4]+	228.1	32859911
AllCCS	[M+Na]+	228.5	32859911
AllCCS	[M-H]-	227.3	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	233.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid V	CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4207.4	Standard polar	33892256
Ganoderic acid V	CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	3580.3	Standard non polar	33892256
Ganoderic acid V	CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O	4002.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid V,1TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CCC3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C12C	3993.1	Semi standard non polar	33892256
Ganoderic acid V,1TMS,isomer #2	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O)C2(C)CCC3=C(C(O[Si](C)(C)C)CC4C(C)(C)C(=O)CCC34C)C12C	4086.4	Semi standard non polar	33892256
Ganoderic acid V,1TMS,isomer #3	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O)C2(C)CCC3=C(C(O)CC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	4044.9	Semi standard non polar	33892256
Ganoderic acid V,2TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CCC3=C(C(O[Si](C)(C)C)CC4C(C)(C)C(=O)CCC34C)C12C	3889.8	Semi standard non polar	33892256
Ganoderic acid V,2TMS,isomer #2	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CCC3=C(C(O)CC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3887.9	Semi standard non polar	33892256
Ganoderic acid V,2TMS,isomer #3	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O)C2(C)CCC3=C(C(O[Si](C)(C)C)CC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3924.0	Semi standard non polar	33892256
Ganoderic acid V,3TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CCC3=C(C(O[Si](C)(C)C)CC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3763.1	Semi standard non polar	33892256
Ganoderic acid V,3TMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CCC3=C(C(O[Si](C)(C)C)CC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)C12C	3665.3	Standard non polar	33892256
Ganoderic acid V,1TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CCC3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C12C	4235.9	Semi standard non polar	33892256
Ganoderic acid V,1TBDMS,isomer #2	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O)C2(C)CCC3=C(C(O[Si](C)(C)C(C)(C)C)CC4C(C)(C)C(=O)CCC34C)C12C	4321.4	Semi standard non polar	33892256
Ganoderic acid V,1TBDMS,isomer #3	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O)C2(C)CCC3=C(C(O)CC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4270.5	Semi standard non polar	33892256
Ganoderic acid V,2TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CCC3=C(C(O[Si](C)(C)C(C)(C)C)CC4C(C)(C)C(=O)CCC34C)C12C	4364.1	Semi standard non polar	33892256
Ganoderic acid V,2TBDMS,isomer #2	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CCC3=C(C(O)CC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4339.9	Semi standard non polar	33892256
Ganoderic acid V,2TBDMS,isomer #3	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O)C2(C)CCC3=C(C(O[Si](C)(C)C(C)(C)C)CC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4376.3	Semi standard non polar	33892256
Ganoderic acid V,3TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CCC3=C(C(O[Si](C)(C)C(C)(C)C)CC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4453.1	Semi standard non polar	33892256
Ganoderic acid V,3TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CCC3=C(C(O[Si](C)(C)C(C)(C)C)CC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)C12C	4174.4	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 V GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-1222940000-9237af402f8c64e691a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3111179000-5cada900279e24740eda	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid V GC-MS ("Ganoderic acid V,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 V 10V, Positive-QTOF	splash10-0400-0000960000-023cb8e77e85b492006b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 20V, Positive-QTOF	splash10-014i-0000910000-f41e3db78ca9d5aad2a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 40V, Positive-QTOF	splash10-00dr-1120900000-aeb5685b08d99d0e16e2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 10V, Negative-QTOF	splash10-004i-1000690000-3c397538e7fccc84fb1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 20V, Negative-QTOF	splash10-0699-2000930000-641d9e552e039a337924	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 40V, Negative-QTOF	splash10-00kf-6000900000-d62dd2ba439066fe24c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 10V, Positive-QTOF	splash10-004i-4102590000-70a35f6da34af40ae15a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 20V, Positive-QTOF	splash10-052e-9000510000-2b9963e29f236af43c7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 40V, Positive-QTOF	splash10-00kf-9005000000-579143f0a87b0cd3e8db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 10V, Negative-QTOF	splash10-004i-3000290000-b661922673267beae50e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 20V, Negative-QTOF	splash10-0a59-2000900000-a09a316f9ab273a8789c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid V 40V, Negative-QTOF	splash10-00ke-9000500000-d040dd503dbccfd462d7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011074

KNApSAcK ID

C00023850

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

131751369

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 V (HMDB0033079)

MOL for HMDB0033079 (Ganoderic acid V)

3D MOL for HMDB0033079 (Ganoderic acid V)

3D SDF for HMDB0033079 (Ganoderic acid V)

3D-SDF for HMDB0033079 (Ganoderic acid V)

PDB for HMDB0033079 (Ganoderic acid V)

3D PDB for HMDB0033079 (Ganoderic acid V)

SMILES for HMDB0033079 (Ganoderic acid V)

INCHI for HMDB0033079 (Ganoderic acid V)

Structure for HMDB0033079 (Ganoderic acid V)

3D Structure for HMDB0033079 (Ganoderic acid V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra