Hmdb loader

Showing metabocard for Ganoderic acid alpha (HMDB0033024)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:18 UTC
Update Date2022-03-07 02:53:33 UTC
HMDB IDHMDB0033024
Secondary Accession Numbers
  • HMDB33024
Metabolite Identification
Common NameGanoderic acid alpha
DescriptionGanoderic acid alpha, also known as ganoderate a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid alpha is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862341
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033024 (Ganoderic acid alpha)


  Mrv0541 05061306522D          

 41 44  0  0  0  0            999 V2000
   -0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    9.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033024 (Ganoderic acid alpha)

HMDB0033024
     RDKit          3D
Ganoderic acid alpha
 87 90  0  0  0  0  0  0  0  0999 V2000
    0.9314    3.5541    2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    2.9461    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.4860    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.8435    1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.2455   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.3584   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.3651   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    0.2485   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.9804   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -2.0692   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -3.1307   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -1.8641   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -0.4849   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.5519   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8171   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.9784    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.0701    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.0254    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.2886    2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -0.6555    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634   -1.8450   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.4805    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.1120   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.7527   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -2.4299   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -3.3059   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.0648   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.5683   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.0298    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.4109    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.2849   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    0.2376   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    0.9603    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -0.1792   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.4504   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -0.0313    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.1781   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -0.5029   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.7091   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.2098   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.6536    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    3.1857    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    3.3027    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    4.6591    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.7779   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.2043   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.6722   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -0.1977   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.8282   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.7493   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    2.7390   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    1.1452    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    2.0133    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -0.4181    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    0.6475    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -2.0165    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622   -2.2237    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -2.7125    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -1.6118   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -2.0598   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6859    0.0846    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    0.6898   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    1.3617    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -1.3796   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.9904   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.3412   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -2.8934    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -4.2593   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -2.4161   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.5905    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.2399   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.1344    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.5226    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.1436    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.1427    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.1257   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.3959   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.1400   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -1.2818   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    1.5708   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -0.3372    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -0.8585    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.8224    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    0.2366   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.2047    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -1.4377    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -1.0023    1.3139 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 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
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  0
 40  5  1  0
 14  8  1  0
 40 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
M  END
Download

3D SDF for HMDB0033024 (Ganoderic acid alpha)


  Mrv0541 05061306522D          

 41 44  0  0  0  0            999 V2000
   -0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    9.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033024

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)

> <INCHI_KEY>
QVALJVWVGGEFKU-UHFFFAOYSA-N

> <FORMULA>
C32H46O9

> <MOLECULAR_WEIGHT>
574.7022

> <EXACT_MASS>
574.31418307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.97606344402292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.0293488539999975

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.592908533682035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196718303930791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785799997740134

> <JCHEM_POLAR_SURFACE_AREA>
155.26999999999998

> <JCHEM_REFRACTIVITY>
149.419

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033024 (Ganoderic acid alpha)

HMDB0033024
     RDKit          3D
Ganoderic acid alpha
 87 90  0  0  0  0  0  0  0  0999 V2000
    0.9314    3.5541    2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    2.9461    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.4860    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.8435    1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    1.2455   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    1.3584   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591    2.3651   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    0.2485   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.9804   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -2.0692   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -3.1307   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -1.8641   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829   -0.4849   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.5519   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    1.8171   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113    0.9784    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.0701    2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2973   -1.0254    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -1.2886    2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   -0.6555    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634   -1.8450   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8018    0.4805    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.1120   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -0.7527   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -2.4299   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -3.3059   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318   -2.0648   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.5683   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.0298    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.4109    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.2849   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    0.2376   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    0.9603    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -0.1792   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.4504   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -0.0313    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.1781   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -0.5029   -2.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.7091   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.2098   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.6536    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    3.1857    3.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    3.3027    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9383    4.6591    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.7779   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.2043   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -2.6722   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893   -0.1977   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350    1.8282   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.7493   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577    2.7390   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    1.1452    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    2.0133    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -0.4181    2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    0.6475    2.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -2.0165    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622   -2.2237    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -2.7125    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702   -1.6118   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -2.0598   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6859    0.0846    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2824    0.6898   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    1.3617    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -1.3796   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -0.9904   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    0.3412   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -2.8934    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -4.2593   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -2.4161   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.5905    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -0.2399   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.1344    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.5226    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.1436    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.1427    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.1257   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.3959   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.1400   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -1.2818   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    1.5708   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349   -0.3372    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -0.8585    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    0.8224    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    0.2366   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.2047    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -1.4377    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742   -1.0023    1.3139 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
  9 23  1  0
 23 24  1  0
 23 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
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  0
 40  5  1  0
 14  8  1  0
 40 23  1  0
 20 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
M  END
Download

PDB for HMDB0033024 (Ganoderic acid alpha)

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      -1.099   6.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.569   8.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.531   8.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.351  16.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.234  17.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.579  11.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332   8.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.091  12.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.640  13.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.609  12.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.235   6.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.480   9.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.121  14.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.234   7.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.569   7.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.500   7.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.902   7.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.234   8.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090  13.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.627  14.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.164  15.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.004  11.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.566  12.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.072  11.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.548  10.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.518   9.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.903   6.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.658  15.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.103  13.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.012   9.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.536  11.105   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.976   6.071   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.902   8.735   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.416  14.035   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.194  16.507   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.910  12.351   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.055  10.145   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.236   7.195   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.903   4.885   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.994   7.856   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   22                                                       
CONECT   10    9   30                                                       
CONECT   11   15   18                                                       
CONECT   12   16   18                                                       
CONECT   13   19   23                                                       
CONECT   14   20   21                                                       
CONECT   15    1   11   19                                                  
CONECT   16    2   12   28                                                  
CONECT   17    3   33   41                                                  
CONECT   18   11   12   34                                                  
CONECT   19   13   15   31                                                  
CONECT   20   14   24   35                                                  
CONECT   21   14   29   30                                                  
CONECT   22    9   29   36                                                  
CONECT   23   13   32   37                                                  
CONECT   24   20   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   31   41                                                  
CONECT   28   16   39   40                                                  
CONECT   29    4    5   21   22                                             
CONECT   30    6   10   21   25                                             
CONECT   31    7   19   27   32                                             
CONECT   32    8   23   24   31                                             
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   17   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END
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3D PDB for HMDB0033024 (Ganoderic acid alpha)

COMPND    HMDB0033024
HETATM    1  C1  UNL     1       0.931   3.554   2.672  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.873   2.946   1.309  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.543   3.486   0.412  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.131   1.843   1.003  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.060   1.245  -0.277  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.348   1.358  -0.820  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.759   2.365  -1.428  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.293   0.249  -0.637  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.810  -0.980  -0.755  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.750  -2.069  -0.565  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.340  -3.131  -0.063  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.166  -1.864  -0.981  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.683  -0.485  -0.726  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.704   0.552  -0.315  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.099   1.817  -1.116  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.811   0.978   1.129  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.460   0.070   2.075  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.297  -1.025   1.534  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.396  -1.289   2.388  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.860  -0.655   0.211  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.663  -1.845  -0.339  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.802   0.480   0.301  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.402  -1.112  -1.071  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.101  -0.753  -2.496  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.232  -2.430  -0.737  1.00  0.00           C  
HETATM   26  O6  UNL     1       0.034  -3.306  -1.797  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.732  -2.065  -0.666  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.756  -0.568  -0.599  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.952   0.030   0.085  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.111  -0.411   1.496  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.131  -0.285  -0.811  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.425   0.238  -0.370  1.00  0.00           C  
HETATM   33  O7  UNL     1       5.596   0.960   0.585  1.00  0.00           O  
HETATM   34  C27 UNL     1       6.622  -0.179  -1.197  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.833   0.450  -0.595  1.00  0.00           C  
HETATM   36  C29 UNL     1       7.983  -0.031   0.838  1.00  0.00           C  
HETATM   37  C30 UNL     1       9.038   0.178  -1.398  1.00  0.00           C  
HETATM   38  O8  UNL     1       9.035  -0.503  -2.460  1.00  0.00           O  
HETATM   39  O9  UNL     1      10.243   0.709  -0.947  1.00  0.00           O  
HETATM   40  C31 UNL     1       0.412  -0.210  -0.108  1.00  0.00           C  
HETATM   41  C32 UNL     1       0.102  -0.654   1.286  1.00  0.00           C  
HETATM   42  H1  UNL     1       1.785   3.186   3.250  1.00  0.00           H  
HETATM   43  H2  UNL     1      -0.038   3.303   3.163  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.938   4.659   2.575  1.00  0.00           H  
HETATM   45  H4  UNL     1       0.708   1.778  -0.974  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.305  -2.204  -2.055  1.00  0.00           H  
HETATM   47  H6  UNL     1      -4.730  -2.672  -0.423  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.189  -0.198  -1.706  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.235   1.828  -1.126  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.839   1.749  -2.166  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.858   2.739  -0.580  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.749   1.145   1.491  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.233   2.013   1.251  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.716  -0.418   2.778  1.00  0.00           H  
HETATM   55  H14 UNL     1      -5.119   0.648   2.795  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.758  -2.016   1.500  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.662  -2.224   2.368  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.597  -2.712   0.360  1.00  0.00           H  
HETATM   59  H18 UNL     1      -7.770  -1.612  -0.348  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.412  -2.060  -1.376  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.686   0.085   0.896  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.282   0.690  -0.694  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.489   1.362   0.852  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.672  -1.380  -2.968  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.050  -0.990  -3.068  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.070   0.341  -2.638  1.00  0.00           H  
HETATM   67  H26 UNL     1      -0.091  -2.893   0.196  1.00  0.00           H  
HETATM   68  H27 UNL     1       0.121  -4.259  -1.504  1.00  0.00           H  
HETATM   69  H28 UNL     1       2.217  -2.416  -1.621  1.00  0.00           H  
HETATM   70  H29 UNL     1       2.129  -2.590   0.202  1.00  0.00           H  
HETATM   71  H30 UNL     1       1.772  -0.240  -1.707  1.00  0.00           H  
HETATM   72  H31 UNL     1       2.869   1.134   0.090  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.078  -1.523   1.628  1.00  0.00           H  
HETATM   74  H33 UNL     1       4.155  -0.144   1.834  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.449   0.143   2.182  1.00  0.00           H  
HETATM   76  H35 UNL     1       3.954   0.126  -1.844  1.00  0.00           H  
HETATM   77  H36 UNL     1       4.158  -1.396  -0.987  1.00  0.00           H  
HETATM   78  H37 UNL     1       6.448   0.140  -2.235  1.00  0.00           H  
HETATM   79  H38 UNL     1       6.728  -1.282  -1.150  1.00  0.00           H  
HETATM   80  H39 UNL     1       7.713   1.571  -0.584  1.00  0.00           H  
HETATM   81  H40 UNL     1       9.035  -0.337   1.017  1.00  0.00           H  
HETATM   82  H41 UNL     1       7.296  -0.859   1.025  1.00  0.00           H  
HETATM   83  H42 UNL     1       7.781   0.822   1.540  1.00  0.00           H  
HETATM   84  H43 UNL     1      10.828   0.237  -0.264  1.00  0.00           H  
HETATM   85  H44 UNL     1       0.112   0.205   1.982  1.00  0.00           H  
HETATM   86  H45 UNL     1       0.739  -1.438   1.680  1.00  0.00           H  
HETATM   87  H46 UNL     1      -0.974  -1.002   1.314  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   45
CONECT    6    7    7    8
CONECT    8    9    9   14
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   13   46   47
CONECT   13   14   20   48
CONECT   14   15   16
CONECT   15   49   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   22
CONECT   21   58   59   60
CONECT   22   61   62   63
CONECT   23   24   25   40
CONECT   24   64   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   69   70
CONECT   28   29   40   71
CONECT   29   30   31   72
CONECT   30   73   74   75
CONECT   31   32   76   77
CONECT   32   33   33   34
CONECT   34   35   78   79
CONECT   35   36   37   80
CONECT   36   81   82   83
CONECT   37   38   38   39
CONECT   39   84
CONECT   40   41
CONECT   41   85   86   87
END
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SMILES for HMDB0033024 (Ganoderic acid alpha)

CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O
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INCHI for HMDB0033024 (Ganoderic acid alpha)

InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ganoderate aGenerator
Ganoderate alphaGenerator
Ganoderate αGenerator
Ganoderic acid aGenerator
Ganoderic acid αGenerator
(-)-Ganoderic acid alphaHMDB
6-[16-(Acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoateGenerator
Chemical FormulaC32H46O9
Average Molecular Weight574.7022
Monoisotopic Molecular Weight574.31418307
IUPAC Name6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid
Traditional Name6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid
CAS Registry Number220181-81-7
SMILES
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O
InChI Identifier
InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)
InChI KeyQVALJVWVGGEFKU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Dihydroxy bile acid, alcohol, or derivatives
  • Hydroxy bile acid, alcohol, or derivatives
  • 23-oxosteroid
  • Bile acid, alcohol, or derivatives
  • Steroid ester
  • Steroid acid
  • 3-hydroxysteroid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • 7-oxosteroid
  • Oxosteroid
  • 11-oxosteroid
  • Steroid
  • Medium-chain keto acid
  • Gamma-keto acid
  • Alpha-acyloxy ketone
  • Cyclohexenone
  • Keto acid
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0085 g/LALOGPS
logP3.4ALOGPS
logP3.03ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area155.27 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity149.42 m³·mol⁻¹ChemAxon
Polarizability61.98 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+233.28431661259
DarkChem[M-H]-221.80531661259
DeepCCS[M-2H]-260.21330932474
DeepCCS[M+Na]+234.9930932474
AllCCS[M+H]+229.232859911
AllCCS[M+H-H2O]+228.032859911
AllCCS[M+NH4]+230.232859911
AllCCS[M+Na]+230.532859911
AllCCS[M-H]-231.232859911
AllCCS[M+Na-2H]-234.632859911
AllCCS[M+HCOO]-238.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ganoderic acid alphaCC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O5546.8Standard polar33892256
Ganoderic acid alphaCC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O3438.9Standard non polar33892256
Ganoderic acid alphaCC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O4106.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ganoderic acid alpha,1TMS,isomer #1CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C4181.7Semi standard non polar33892256
Ganoderic acid alpha,1TMS,isomer #2CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4138.6Semi standard non polar33892256
Ganoderic acid alpha,1TMS,isomer #3CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4157.4Semi standard non polar33892256
Ganoderic acid alpha,1TMS,isomer #4CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3956.9Semi standard non polar33892256
Ganoderic acid alpha,1TMS,isomer #5CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C4161.3Semi standard non polar33892256
Ganoderic acid alpha,1TMS,isomer #6CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C4202.7Semi standard non polar33892256
Ganoderic acid alpha,1TMS,isomer #7CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4032.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #1CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C4082.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #10CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C4001.9Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #11CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C4039.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #12CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3864.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #13CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3913.7Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #14CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C4032.9Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #15CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C4068.7Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #16CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3803.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #17CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3882.4Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #18CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3901.5Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #19CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3938.9Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #2CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C4042.5Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #20CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3973.7Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #3CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3932.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #4CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3955.3Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #5CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C4054.5Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #6CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C4094.7Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #7CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3995.1Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #8CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3859.2Semi standard non polar33892256
Ganoderic acid alpha,2TMS,isomer #9CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3913.1Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #1CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3925.7Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #10CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3782.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #11CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3818.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #12CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3846.4Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #13CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3841.7Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #14CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3873.4Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #15CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3767.2Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #16CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3816.1Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #17CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3865.5Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #18CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3885.2Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #19CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3748.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #2CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3846.5Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #20CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3782.8Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #21CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3795.7Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #22CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3830.6Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #23CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3851.6Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #24CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3752.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #25CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3804.8Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #26CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3816.3Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #27CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3845.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #28CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3866.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #29CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3787.8Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #3CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3868.5Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #30CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3790.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #4CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3938.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #5CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3972.7Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #6CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3823.1Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #7CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3855.9Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #8CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3886.5Semi standard non polar33892256
Ganoderic acid alpha,3TMS,isomer #9CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3926.2Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #1CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3751.9Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #1CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3991.1Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #10CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3732.2Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #10CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3943.5Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #11CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3715.7Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #11CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C4068.8Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #12CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3744.9Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #12CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C4076.4Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #13CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3763.3Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #13CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3942.5Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #14CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3789.4Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #14CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3940.6Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #15CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3727.3Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #15CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3993.7Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #16CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3736.1Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #16CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3992.9Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #17CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3700.9Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #17CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C3876.4Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #18CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3708.1Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #18CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C4014.6Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #19CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3719.0Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #19CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3986.1Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #2CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3788.4Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #2CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3875.5Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #20CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3754.9Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #20CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3898.8Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #21CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3768.9Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #21CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3862.0Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #22CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3731.5Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #22CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3968.6Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #23CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3732.2Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #23CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3931.4Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #24CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3731.4Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #24CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C)C12C3942.6Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #25CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3736.0Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #25CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C)C12C3904.1Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #3CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3781.0Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #3CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3985.0Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #4CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3816.1Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #4CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3987.6Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #5CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3737.3Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #5CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C)C12C3923.5Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #6CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3753.0Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #6CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C4046.4Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #7CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3774.3Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #7CC(=O)OC1=C(O[Si](C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C4053.7Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #8CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3779.7Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #8CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3928.6Standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #9CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3794.9Semi standard non polar33892256
Ganoderic acid alpha,4TMS,isomer #9CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C12C3926.2Standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #1CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C12C4441.4Semi standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #2CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4365.5Semi standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #3CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4386.2Semi standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #4CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4229.3Semi standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #5CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4399.1Semi standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #6CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4440.1Semi standard non polar33892256
Ganoderic acid alpha,1TBDMS,isomer #7CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4281.6Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #1CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C12C4553.7Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #10CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4464.4Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #11CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4500.1Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #12CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4331.4Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #13CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4376.0Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #14CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4502.7Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #15CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4538.0Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #16CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4263.9Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #17CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4335.2Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #18CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4354.3Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #19CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4382.2Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #2CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C12C4518.6Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #20CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O)O[Si](C)(C)C(C)(C)C)C12C4411.8Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #3CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C12C4383.4Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #4CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=O)CC(C)C(=O)O[Si](C)(C)C(C)(C)C)C12C4419.7Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #5CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)CC(=CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C12C4515.8Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #6CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O)CC(C(C)C=C(CC(C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C12C4551.1Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #7CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O[Si](C)(C)C(C)(C)C)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4460.9Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #8CC(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4322.1Semi standard non polar33892256
Ganoderic acid alpha,2TBDMS,isomer #9CC(=O)OC1C(=O)C2=C(C(O[Si](C)(C)C(C)(C)C)=CC3C2(C)CCC(O)C3(C)C)C2(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)CC(=O)CC(C)C(=O)O)C12C4374.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5140790000-fa79603bd1f34dc179f12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (1 TMS) - 70eV, Positivesplash10-0543-7150629000-9b68b62cc56ec9b619fc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS ("Ganoderic acid alpha,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid alpha GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 10V, Positive-QTOFsplash10-0a70-0000190000-fbf2e2f80f53f9631c182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 20V, Positive-QTOFsplash10-000i-1003590000-7a38133d356698b481c82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 40V, Positive-QTOFsplash10-00ku-9500780000-0886f23fafb05ce026ba2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 10V, Negative-QTOFsplash10-05fr-2000090000-098915e37945922132972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 20V, Negative-QTOFsplash10-08mi-6100190000-7bceb52342285afc5c142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 40V, Negative-QTOFsplash10-0a4i-9000320000-4bd89a55440c5b213f8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 10V, Positive-QTOFsplash10-004s-0002960000-6dd80e2d27a46ad5c91c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 20V, Positive-QTOFsplash10-01u9-2303960000-6230237a3309ac203eae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 40V, Positive-QTOFsplash10-01pc-9303200000-af58f7fc672d4cfc2b7a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 10V, Negative-QTOFsplash10-05fr-1000290000-e9c4317d2eb2e08993ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 20V, Negative-QTOFsplash10-0a4i-9000000000-7ac88e73d73ecb948f792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid alpha 40V, Negative-QTOFsplash10-0a4i-9000530000-ab71e622fc7c65d8e3422021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011016
KNApSAcK IDC00040962
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751361
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.