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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:32:36 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036406

Secondary Accession Numbers

HMDB36406

Metabolite Identification

Common Name

Ganosporelactone A

Description

Ganosporelactone A belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Ganosporelactone A 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 02241219452D          

 37 42  0  0  0  0            999 V2000
   -3.4964   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   -0.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    1.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2136    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -1.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158   -1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 29  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
M  END

HMDB0036406
     RDKit          3D
Ganosporelactone A
 77 82  0  0  0  0  0  0  0  0999 V2000
    6.9485    1.4543    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.4358    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.7552    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.3700    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -0.2246   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.1240   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.5744   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.8277   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.8360    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.1139    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.7641    1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.7575    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -2.1457    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.1555    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.8777   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -1.7532   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -2.5809   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.7985   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -3.0354   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.6938   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.5611   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.7190    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -1.6512   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.1577    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -0.2411    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.7088    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    1.1501    2.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    1.2202    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    2.7279    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    0.8096   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.7240   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.6354    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.0396    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.0988    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -1.4236    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.8671    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -1.3795    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    1.2406    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    2.4886    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    1.3809    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.3036    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.9670    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.7339    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.1388   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.6528   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -0.0896   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    2.0523   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    2.0867   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.9195   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.8526   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.8760    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -2.0710    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -2.4928    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.9161    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.5350   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -3.5722   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.4845   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.5178   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.4744   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.6968   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -1.5710   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.4946   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.3541    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.1830    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -0.8190    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.2832    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    3.0713    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    3.1138   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    3.1685   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028    1.6722   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    0.1607   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.3758   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.8312   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 36 37  2  0
 36  2  1  0
  9  4  1  0
 20 12  1  0
 31 22  1  0
 20  8  1  0
 33 14  1  0
  1 38  1  0
  1 39  1  0
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  2 41  1  0
  3 42  1  0
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  5 44  1  0
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  6 46  1  0
  7 47  1  0
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  7 49  1  0
  8 50  1  0
  9 51  1  0
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 29 67  1  0
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 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END


  Mrv0541 02241219452D          

 37 42  0  0  0  0            999 V2000
   -3.4964   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3860    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6358    1.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2136    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 29  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036406

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3

> <INCHI_KEY>
BINIQAMAYCKIRZ-UHFFFAOYSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.6344

> <EXACT_MASS>
512.277403634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15251111841248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.3132823763333343

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.524387983232117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893421089140272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0126846033904977

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
134.9586

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036406
     RDKit          3D
Ganosporelactone A
 77 82  0  0  0  0  0  0  0  0999 V2000
    6.9485    1.4543    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.4358    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.7552    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.3700    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -0.2246   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.1240   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.5744   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.8277   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.8360    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.1139    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.7641    1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.7575    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -2.1457    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.1555    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.8777   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -1.7532   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -2.5809   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.7985   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -3.0354   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.6938   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.5611   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.7190    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -1.6512   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.1577    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -0.2411    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.7088    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    1.1501    2.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    1.2202    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    2.7279    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    0.8096   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.7240   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.6354    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.0396    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.0988    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -1.4236    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.8671    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -1.3795    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    1.2406    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    2.4886    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    1.3809    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.3036    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.9670    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.7339    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.1388   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.6528   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -0.0896   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    2.0523   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    2.0867   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.9195   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.8526   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.8760    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -2.0710    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -2.4928    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.9161    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.5350   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -3.5722   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.4845   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.5178   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.4744   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.6968   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -1.5710   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.4946   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.3541    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.1830    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -0.8190    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.2832    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    3.0713    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    3.1138   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    3.1685   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028    1.6722   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    0.1607   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.3758   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.8312   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    2.3791   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    2.1959    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.7797    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.7639    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 36 37  2  0
 36  2  1  0
  9  4  1  0
 20 12  1  0
 31 22  1  0
 20  8  1  0
 33 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.527  -0.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.527  -2.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.190  -3.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.857  -2.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.857  -0.911   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.190  -0.141   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.520  -3.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.187  -2.456   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.187  -0.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.520  -0.141   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.144  -0.141   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.144   1.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.187   2.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.520   1.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.865  -3.228   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.963  -4.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.418  -4.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.144  -3.228   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.604  -0.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.503   0.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.604   1.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.955   1.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.955   2.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.503   3.097   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.955  -0.445   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.412  -0.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.321   0.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.412   1.563   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.857   2.163   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.187   3.707   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.144   2.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.144  -1.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.026   4.567   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.865   0.314   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.883  -2.400   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.857   0.628   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.083  -2.083   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   16   17                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   36                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   19   32                                             
CONECT   12   11   13   21   31                                             
CONECT   13   12   14   30                                                  
CONECT   14   10   13   29                                                  
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18    8                                                            
CONECT   19   11   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   12   20   24                                                  
CONECT   22   20   23   25   28                                             
CONECT   23   22   24                                                       
CONECT   24   21   23   33                                                  
CONECT   25   22   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   22   27                                                       
CONECT   29   14                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
CONECT   32   11                                                            
CONECT   33   24                                                            
CONECT   34   27                                                            
CONECT   35   26                                                            
CONECT   36    5                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0036406
HETATM    1  C1  UNL     1       6.948   1.454   1.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.923   0.436   1.786  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.524   0.755   1.232  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.112  -0.370   0.386  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.555  -0.225  -1.079  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.229   0.124  -1.790  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.060   1.574  -1.614  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.314  -0.828  -1.179  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.762  -0.836   0.295  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.621  -0.114   0.882  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.635   0.764   1.667  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.475  -0.758   0.250  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.387  -2.146   0.801  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.849  -0.156   0.330  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.778  -0.878  -0.345  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.296  -1.753  -1.374  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.060  -2.581  -1.933  1.00  0.00           O  
HETATM   18  C16 UNL     1       0.099  -1.798  -1.892  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.680  -3.035  -1.876  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.874  -0.694  -1.215  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.355   0.561  -1.901  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.236  -0.719   0.013  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.069  -1.651  -0.812  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.464  -1.158   1.453  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.293  -0.241   2.262  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.127   0.709   1.543  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.120   1.150   2.096  1.00  0.00           O  
HETATM   28  C24 UNL     1      -4.890   1.220   0.151  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.867   2.728   0.123  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.025   0.810  -0.715  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.532   0.724  -0.231  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.561   1.635   0.426  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.305   1.040   0.999  1.00  0.00           C  
HETATM   34  O5  UNL     1      -0.398   2.099   1.078  1.00  0.00           O  
HETATM   35  O6  UNL     1       4.975  -1.424   0.868  1.00  0.00           O  
HETATM   36  C30 UNL     1       6.197  -0.867   1.151  1.00  0.00           C  
HETATM   37  O7  UNL     1       7.308  -1.380   0.910  1.00  0.00           O  
HETATM   38  H1  UNL     1       7.382   1.241   0.394  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.554   2.489   1.470  1.00  0.00           H  
HETATM   40  H3  UNL     1       7.787   1.381   2.114  1.00  0.00           H  
HETATM   41  H4  UNL     1       5.901   0.304   2.889  1.00  0.00           H  
HETATM   42  H5  UNL     1       3.905   0.967   2.102  1.00  0.00           H  
HETATM   43  H6  UNL     1       4.663   1.734   0.704  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.985  -1.139  -1.484  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.240   0.653  -1.094  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.331  -0.090  -2.881  1.00  0.00           H  
HETATM   47  H10 UNL     1       4.089   2.052  -1.703  1.00  0.00           H  
HETATM   48  H11 UNL     1       2.532   2.087  -2.474  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.703   1.919  -0.634  1.00  0.00           H  
HETATM   50  H13 UNL     1       2.598  -1.853  -1.548  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.692  -1.876   0.702  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.688  -2.071   1.892  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.664  -2.493   0.853  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.000  -2.916   0.386  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.106  -1.535  -3.000  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.569  -3.572  -2.684  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.496   1.485  -1.382  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.781   0.518  -2.930  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.754   0.474  -2.103  1.00  0.00           H  
HETATM   60  H23 UNL     1      -3.827  -2.697  -0.466  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.140  -1.571  -0.447  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.105  -1.495  -1.870  1.00  0.00           H  
HETATM   63  H26 UNL     1      -2.469  -1.354   1.932  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.944  -2.183   1.513  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.979  -0.819   2.953  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.605   0.283   2.992  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.819   3.071   1.196  1.00  0.00           H  
HETATM   68  H31 UNL     1      -5.842   3.114  -0.234  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.096   3.169  -0.506  1.00  0.00           H  
HETATM   70  H33 UNL     1      -6.703   1.672  -1.017  1.00  0.00           H  
HETATM   71  H34 UNL     1      -6.754   0.161  -0.144  1.00  0.00           H  
HETATM   72  H35 UNL     1      -5.741   0.376  -1.692  1.00  0.00           H  
HETATM   73  H36 UNL     1      -3.493   0.831  -1.360  1.00  0.00           H  
HETATM   74  H37 UNL     1      -2.223   2.379  -0.355  1.00  0.00           H  
HETATM   75  H38 UNL     1      -2.996   2.196   1.308  1.00  0.00           H  
HETATM   76  H39 UNL     1      -1.440   0.780   2.095  1.00  0.00           H  
HETATM   77  H40 UNL     1      -0.574   2.764   0.367  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   36   41
CONECT    3    4   42   43
CONECT    4    5    9   35
CONECT    5    6   44   45
CONECT    6    7    8   46
CONECT    7   47   48   49
CONECT    8    9   20   50
CONECT    9   10   51
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   52   53   54
CONECT   14   15   15   33
CONECT   15   16   22
CONECT   16   17   17   18
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   21
CONECT   21   57   58   59
CONECT   22   23   24   31
CONECT   23   60   61   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   27   28
CONECT   28   29   30   31
CONECT   29   67   68   69
CONECT   30   70   71   72
CONECT   31   32   73
CONECT   32   33   74   75
CONECT   33   34   76
CONECT   34   77
CONECT   35   36
CONECT   36   37   37
END

HMDB0036406
     RDKit          3D
Ganosporelactone A
 77 82  0  0  0  0  0  0  0  0999 V2000
    6.9485    1.4543    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.4358    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.7552    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.3700    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -0.2246   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.1240   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    1.5744   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -0.8277   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.8360    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.1139    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.7641    1.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -0.7575    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -2.1457    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -0.1555    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.8777   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -1.7532   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -2.5809   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -1.7985   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -3.0354   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.6938   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.5611   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.7190    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -1.6512   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.1577    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -0.2411    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274    0.7088    1.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    1.1501    2.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    1.2202    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    2.7279    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0253    0.8096   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.7240   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    1.6354    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.0396    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.0988    1.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -1.4236    0.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.8671    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -1.3795    0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    1.2406    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    2.4886    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872    1.3809    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013    0.3036    2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    0.9670    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    1.7339    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.1388   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.6528   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -0.0896   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    2.0523   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    2.0867   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    1.9195   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -1.8526   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.8760    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -2.0710    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -2.4928    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.9161    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.5350   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -3.5722   -2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.4845   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.5178   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    0.4744   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -2.6968   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -1.5710   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.4946   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.3541    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.1830    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9786   -0.8190    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.2832    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    3.0713    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8425    3.1138   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    3.1685   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028    1.6722   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    0.1607   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406    0.3758   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    0.8312   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    2.3791   -0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    2.1959    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.7797    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.7639    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  4 35  1  0
 35 36  1  0
 36 37  2  0
 36  2  1  0
  9  4  1  0
 20 12  1  0
 31 22  1  0
 20  8  1  0
 33 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganosporelactone a	MeSH

Chemical Formula

C₃₀H₄₀O₇

Average Molecular Weight

512.6344

Monoisotopic Molecular Weight

512.277403634

IUPAC Name

10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

Traditional Name

10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

CAS Registry Number

138008-04-5

SMILES

CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O

InChI Identifier

InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3

InChI Key

BINIQAMAYCKIRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Withanolide-skeleton
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-hydroxysteroid
Cyclohexenone
Gamma butyrolactone
Tetrahydrofuran
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036406)
Cell membrane (HMDB: HMDB0036406)

Biofluid or Excreta

Urine (HMDB: HMDB0036406)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036406)

Cellular substructure

Extracellular (HMDB: HMDB0036406)
Membrane (HMDB: HMDB0036406)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036406)

Source

Endogenous

Endogenous (HMDB: HMDB0036406)

Plant

Plant (HMDB: HMDB0036406)

Animal

Animal (HMDB: HMDB0036406)

Exogenous

Food

Food (HMDB: HMDB0036406)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036406)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036406)

Cellular process

Cell signaling (HMDB: HMDB0036406)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036406)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036406)

Nutrient

Nutrient (HMDB: HMDB0036406)

Molecular messenger

Signaling molecule (HMDB: HMDB0036406)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036406)

Emulsifier (HMDB: HMDB0036406)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.96 m³·mol⁻¹	ChemAxon
Polarizability	55.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.392	31661259
DarkChem	[M-H]-	211.672	31661259
DeepCCS	[M-2H]-	254.026	30932474
DeepCCS	[M+Na]+	229.406	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.6	32859911
AllCCS	[M+Na]+	219.0	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	225.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganosporelactone A	CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O	3934.4	Standard polar	33892256
Ganosporelactone A	CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O	3538.5	Standard non polar	33892256
Ganosporelactone A	CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O	4027.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganosporelactone A,1TMS,isomer #1	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4049.1	Semi standard non polar	33892256
Ganosporelactone A,1TMS,isomer #2	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	4011.7	Semi standard non polar	33892256
Ganosporelactone A,1TMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3920.6	Semi standard non polar	33892256
Ganosporelactone A,1TMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3964.2	Semi standard non polar	33892256
Ganosporelactone A,1TMS,isomer #5	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3970.7	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #1	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3969.6	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #10	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3805.8	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #2	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3906.6	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3838.0	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #4	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3861.1	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3864.2	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #6	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3832.1	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #7	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3836.2	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #8	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3763.0	Semi standard non polar	33892256
Ganosporelactone A,2TMS,isomer #9	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3761.9	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3816.9	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3843.9	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #10	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3597.0	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #10	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3657.2	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #2	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3730.1	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #2	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3886.9	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3736.2	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3679.6	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3688.4	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	3915.5	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3709.2	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3671.9	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #6	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3644.9	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #6	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3715.4	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #7	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3682.4	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #7	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3851.4	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #8	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3697.5	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #8	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3657.0	Standard non polar	33892256
Ganosporelactone A,3TMS,isomer #9	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3647.7	Semi standard non polar	33892256
Ganosporelactone A,3TMS,isomer #9	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3652.1	Standard non polar	33892256
Ganosporelactone A,4TMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3598.9	Semi standard non polar	33892256
Ganosporelactone A,4TMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3929.5	Standard non polar	33892256
Ganosporelactone A,4TMS,isomer #2	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3622.6	Semi standard non polar	33892256
Ganosporelactone A,4TMS,isomer #2	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3663.5	Standard non polar	33892256
Ganosporelactone A,4TMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3536.0	Semi standard non polar	33892256
Ganosporelactone A,4TMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3690.3	Standard non polar	33892256
Ganosporelactone A,4TMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3509.0	Semi standard non polar	33892256
Ganosporelactone A,4TMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O)OC1=O	3716.4	Standard non polar	33892256
Ganosporelactone A,4TMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3526.2	Semi standard non polar	33892256
Ganosporelactone A,4TMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3656.1	Standard non polar	33892256
Ganosporelactone A,5TMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3448.1	Semi standard non polar	33892256
Ganosporelactone A,5TMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C)OC1=O	3669.2	Standard non polar	33892256
Ganosporelactone A,1TBDMS,isomer #1	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4293.3	Semi standard non polar	33892256
Ganosporelactone A,1TBDMS,isomer #2	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4259.5	Semi standard non polar	33892256
Ganosporelactone A,1TBDMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4171.6	Semi standard non polar	33892256
Ganosporelactone A,1TBDMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4221.8	Semi standard non polar	33892256
Ganosporelactone A,1TBDMS,isomer #5	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4220.0	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #1	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4454.6	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #10	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4269.5	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #2	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4373.8	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4321.5	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #4	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4331.4	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4346.8	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #6	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4309.8	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #7	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4323.6	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #8	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4211.1	Semi standard non polar	33892256
Ganosporelactone A,2TBDMS,isomer #9	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4198.4	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4470.3	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #1	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4498.3	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #10	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4206.7	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #10	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4271.8	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #2	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4392.4	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #2	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4541.6	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4423.3	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #3	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4306.6	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4309.3	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #4	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O)OC1=O	4553.4	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4350.1	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #5	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4279.2	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #6	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4273.1	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #6	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O)OC1=O	4316.6	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #7	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4329.3	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #7	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CCC(=O)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4504.8	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #8	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4365.5	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #8	CC1CC2(CC(C)C3C2=C(O[Si](C)(C)C(C)(C)C)C2(C)C4=C(C(=O)C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4272.8	Standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #9	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4312.1	Semi standard non polar	33892256
Ganosporelactone A,3TBDMS,isomer #9	CC1CC2(CC(C)C3C2C(=O)C2(C)C4=C(C(O[Si](C)(C)C(C)(C)C)=C(O)C32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C2CC4O[Si](C)(C)C(C)(C)C)OC1=O	4282.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganosporelactone A GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-0323900000-5bdaa0217faa8c63eafd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganosporelactone A GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2300239000-ca99a37856f594684b9e	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 10V, Positive-QTOF	splash10-01ot-0000920000-ad0ce27a8927dcc92743	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 20V, Positive-QTOF	splash10-01r2-0200900000-ed89a0eb238309e5460d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 40V, Positive-QTOF	splash10-002s-0003900000-394fd2c294d8a4c02d54	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 10V, Negative-QTOF	splash10-03di-0000790000-e71a6154326605bafc2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 20V, Negative-QTOF	splash10-03xu-0000940000-e299411c3ec76f3a58ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 40V, Negative-QTOF	splash10-001s-4041900000-4556aecc975d5e49fb9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 10V, Positive-QTOF	splash10-03di-0000490000-cf514031636e7663cb18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 20V, Positive-QTOF	splash10-03xs-0000910000-00c91ce27e4a68886daf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 40V, Positive-QTOF	splash10-0005-2042900000-ac8041ae1cd7cfe70d2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 10V, Negative-QTOF	splash10-03di-0000090000-c70f3135f614c244e1c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 20V, Negative-QTOF	splash10-03di-0000890000-e3a9bde6a6b1b0a2e6f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganosporelactone A 40V, Negative-QTOF	splash10-0159-0000900000-2fd96747be98d8d2c100	2021-09-22	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

FDB015286

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78384957

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 Ganosporelactone A (HMDB0036406)

MOL for HMDB0036406 (Ganosporelactone A)

3D MOL for HMDB0036406 (Ganosporelactone A)

3D SDF for HMDB0036406 (Ganosporelactone A)

3D-SDF for HMDB0036406 (Ganosporelactone A)

PDB for HMDB0036406 (Ganosporelactone A)

3D PDB for HMDB0036406 (Ganosporelactone A)

SMILES for HMDB0036406 (Ganosporelactone A)

INCHI for HMDB0036406 (Ganosporelactone A)

Structure for HMDB0036406 (Ganosporelactone A)

3D Structure for HMDB0036406 (Ganosporelactone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra