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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:44:36 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035728

Secondary Accession Numbers

HMDB35728

Metabolite Identification

Common Name

Ganoderol A

Description

Ganoderol A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderol A.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241216082D          

 32 35  0  0  0  0            999 V2000
   -2.1243   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0295   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -3.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0035728
     RDKit          3D
Ganoderol A
 78 81  0  0  0  0  0  0  0  0999 V2000
    5.1505    2.0929   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3517   -1.3762   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1338    0.5045    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3671   -0.7254    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -0.5415    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4320   -0.6269   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.5981    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    1.6934   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    2.4420   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.1484   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.4011   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    0.9899   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    2.2022    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.2809   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2741   -2.6476    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  4  5  1  0
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  6  7  1  0
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  9 10  1  0
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 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END


  Mrv0541 02241216082D          

 32 35  0  0  0  0            999 V2000
   -2.1243   -2.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035728

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+

> <INCHI_KEY>
QWFPQDGDUOGOJF-AWQFTUOYSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.685

> <EXACT_MASS>
438.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94352580773077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
6.627507413333333

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.63564182960201

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.643580577953735

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797040942353693

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
136.61369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035728
     RDKit          3D
Ganoderol A
 78 81  0  0  0  0  0  0  0  0999 V2000
    5.1505    2.0929   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.9200   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.0732   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.1673   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.3762   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.6395   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.7471    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -0.9474    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.5045    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.8736    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4806    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.0163    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.3426    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.7254    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -0.5415    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.0423    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    0.4018    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -0.6269   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.5981    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    1.6934   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    2.4420   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.1484   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.4011   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    0.9899   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    2.2022    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.2809   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.1868   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -0.5357   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.1829    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -2.6476    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    0.9127   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184    0.9763    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.8559    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    2.4279   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    2.9547   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148   -0.8910   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.2169   -3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.7889   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -2.2587   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.4377   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -2.7672   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -2.1980   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.7862    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.4529    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.4170    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.1583   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.7802    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.3940    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4973    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.8194    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -2.0894    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -0.4931    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.2004    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -1.5776    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    0.0955    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -0.9189   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440   -1.6173   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4243   -0.7345    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -0.3121   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -0.3623    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    0.8941    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.4339    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    3.2526   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    2.0290   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.1147   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.4964   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    2.9282    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.9097    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    2.7173    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.6439   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.3611   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    0.2036   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.7050    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -3.2337    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -3.0199   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    1.7972   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560    0.0202   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    0.1047    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  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      -3.965  -4.585   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.633  -5.356   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.298  -4.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.298  -3.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.633  -2.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.633  -0.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.298   0.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.055  -0.737   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.217   0.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.508   1.507   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.989   2.971   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.493   3.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.973   4.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.949   5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.483   5.063   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.963   6.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.972   2.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.999   1.191   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.516  -0.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.420  -1.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.516  -2.765   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.055  -2.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.202  -3.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.965  -1.502   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.965  -3.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.293  -2.283   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.620  -3.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.620  -4.585   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.963  -5.356   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.294  -6.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.293  -5.356   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.312  -6.527   0.000  0.00  0.00           C+0
CONECT    1    2   25   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   22                                             
CONECT    9    8                                                            
CONECT   10   11   18                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    1    5   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0035728
HETATM    1  C1  UNL     1       5.150   2.093  -0.669  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.981   0.920  -1.018  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.497  -0.073  -1.726  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.112  -0.167  -2.257  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.352  -1.376  -1.830  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.078  -1.639  -0.432  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.404  -1.747   0.341  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.089  -0.947   0.370  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.134   0.505   0.595  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.735   0.874   1.130  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.013  -0.481   1.276  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.478  -1.016   2.579  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.440  -0.343   1.100  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.367  -0.725   1.953  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.840  -0.542   1.687  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.138  -0.042   0.319  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.557   0.402   0.242  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.432  -0.627  -0.483  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.158   0.598   1.632  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.743   1.693  -0.477  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.679   2.442  -0.198  1.00  0.00           O  
HETATM   22  C21 UNL     1      -4.830   2.148  -1.550  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.539   1.401  -1.580  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.151   0.990  -0.190  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.050   2.202   0.673  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.832   0.281  -0.186  1.00  0.00           C  
HETATM   27  C26 UNL     1      -1.053   0.187  -1.243  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.234  -0.536  -1.206  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.622  -1.183   0.060  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.274  -2.648   0.050  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.412   0.913  -0.523  1.00  0.00           C  
HETATM   32  O2  UNL     1       7.418   0.976   0.876  1.00  0.00           O  
HETATM   33  H1  UNL     1       4.648   1.856   0.289  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.502   2.428  -1.478  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.841   2.955  -0.406  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.215  -0.891  -1.932  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.289  -0.217  -3.400  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.608   0.789  -2.147  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.983  -2.259  -2.215  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.476  -1.438  -2.523  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.738  -2.767  -0.375  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.204  -2.198  -0.236  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.645  -0.786   0.847  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.251  -2.453   1.218  1.00  0.00           H  
HETATM   45  H13 UNL     1       2.177  -1.417   1.425  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.413   1.158  -0.222  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.834   0.780   1.444  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.779   1.394   2.092  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.182   1.497   0.432  1.00  0.00           H  
HETATM   50  H18 UNL     1      -0.254  -0.819   3.414  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.680  -2.089   2.621  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.400  -0.493   2.991  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.099  -1.200   2.892  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.281  -1.578   1.771  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.207   0.095   2.508  1.00  0.00           H  
HETATM   56  H24 UNL     1      -4.031  -0.919  -0.382  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.944  -1.617  -0.531  1.00  0.00           H  
HETATM   58  H26 UNL     1      -7.424  -0.734   0.035  1.00  0.00           H  
HETATM   59  H27 UNL     1      -6.653  -0.312  -1.522  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.163  -0.362   2.159  1.00  0.00           H  
HETATM   61  H29 UNL     1      -7.229   0.894   1.442  1.00  0.00           H  
HETATM   62  H30 UNL     1      -5.709   1.434   2.173  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.639   3.253  -1.442  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.333   2.029  -2.526  1.00  0.00           H  
HETATM   65  H33 UNL     1      -2.755   2.115  -1.954  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.601   0.496  -2.206  1.00  0.00           H  
HETATM   67  H35 UNL     1      -3.862   2.928   0.534  1.00  0.00           H  
HETATM   68  H36 UNL     1      -3.011   1.910   1.748  1.00  0.00           H  
HETATM   69  H37 UNL     1      -2.094   2.717   0.445  1.00  0.00           H  
HETATM   70  H38 UNL     1      -1.344   0.644  -2.174  1.00  0.00           H  
HETATM   71  H39 UNL     1       0.192  -1.361  -1.989  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.995   0.204  -1.587  1.00  0.00           H  
HETATM   73  H41 UNL     1      -0.843  -2.705   0.155  1.00  0.00           H  
HETATM   74  H42 UNL     1       0.759  -3.234   0.831  1.00  0.00           H  
HETATM   75  H43 UNL     1       0.484  -3.020  -0.980  1.00  0.00           H  
HETATM   76  H44 UNL     1       7.964   1.797  -0.900  1.00  0.00           H  
HETATM   77  H45 UNL     1       7.956   0.020  -0.878  1.00  0.00           H  
HETATM   78  H46 UNL     1       7.087   0.105   1.227  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3   31
CONECT    3    4   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   29   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   29
CONECT   12   50   51   52
CONECT   13   14   14   26
CONECT   14   15   53
CONECT   15   16   54   55
CONECT   16   17   24   56
CONECT   17   18   19   20
CONECT   18   57   58   59
CONECT   19   60   61   62
CONECT   20   21   21   22
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   26
CONECT   25   67   68   69
CONECT   26   27   27
CONECT   27   28   70
CONECT   28   29   71   72
CONECT   29   30
CONECT   30   73   74   75
CONECT   31   32   76   77
CONECT   32   78
END

HMDB0035728
     RDKit          3D
Ganoderol A
 78 81  0  0  0  0  0  0  0  0999 V2000
    5.1505    2.0929   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811    0.9200   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971   -0.0732   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.1673   -2.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.3762   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.6395   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -1.7471    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894   -0.9474    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    0.5045    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.8736    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4806    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.0163    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -0.3426    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.7254    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -0.5415    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.0423    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575    0.4018    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4320   -0.6269   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.5981    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    1.6934   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    2.4420   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.1484   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.4011   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    0.9899   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    2.2022    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.2809   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.1868   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336   -0.5357   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -1.1829    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -2.6476    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    0.9127   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184    0.9763    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.8559    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    2.4279   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    2.9547   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148   -0.8910   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -0.2169   -3.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.7889   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828   -2.2587   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -1.4377   -2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -2.7672   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042   -2.1980   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.7862    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -2.4529    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.4170    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.1583   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339    0.7802    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.3940    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.4973    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -0.8194    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797   -2.0894    2.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -0.4931    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.2004    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -1.5776    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    0.0955    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -0.9189   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9440   -1.6173   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4243   -0.7345    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535   -0.3121   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629   -0.3623    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    0.8941    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7089    1.4339    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    3.2526   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3328    2.0290   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.1147   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.4964   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    2.9282    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.9097    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    2.7173    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.6439   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.3611   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    0.2036   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.7050    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -3.2337    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841   -3.0199   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    1.7972   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560    0.0202   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    0.1047    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 29  8  1  0
 29 11  1  0
 26 13  1  0
 24 16  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
26-Hydroxy-lanosta-7,9(11),24-triene-3-one	MeSH
26-Hydroxy-(24E)-lanosta-7,9(11),24-trien-3-one	HMDB
26-Hydroxylanosta-7,9(11),24E-trien-3-one	HMDB
Ganodermenonol	HMDB

Chemical Formula

C₃₀H₄₆O₂

Average Molecular Weight

438.685

Monoisotopic Molecular Weight

438.349780716

IUPAC Name

14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

Traditional Name

14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-one

CAS Registry Number

104700-97-2

SMILES

CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+

InChI Key

QWFPQDGDUOGOJF-AWQFTUOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Fatty alcohol
Fatty acyl
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035728)

Source

Endogenous

Endogenous (HMDB: HMDB0035728)

Plant

Plant (HMDB: HMDB0035728)

Animal

Animal (HMDB: HMDB0035728)

Exogenous

Food

Food (HMDB: HMDB0035728)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035728)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035728)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035728)

Lipid metabolism pathway (HMDB: HMDB0035728)

Cellular process

Cell signaling (HMDB: HMDB0035728)

Biochemical process

Lipid transport (HMDB: HMDB0035728)

Role

Biological role

Energy source (HMDB: HMDB0035728)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035728)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	109 - 111 °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	0.00079 g/L	ALOGPS
logP	7.62	ALOGPS
logP	6.63	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.61 m³·mol⁻¹	ChemAxon
Polarizability	53.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.43	31661259
DarkChem	[M-H]-	198.824	31661259
DeepCCS	[M-2H]-	240.909	30932474
DeepCCS	[M+Na]+	216.136	30932474
AllCCS	[M+H]+	214.1	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.8	32859911
AllCCS	[M+HCOO]-	220.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderol A	CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3901.6	Standard polar	33892256
Ganoderol A	CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3469.9	Standard non polar	33892256
Ganoderol A	CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C	3647.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderol A,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)CO[Si](C)(C)C	3621.4	Semi standard non polar	33892256
Ganoderol A,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C)CO	3544.6	Semi standard non polar	33892256
Ganoderol A,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C)CO[Si](C)(C)C	3551.6	Semi standard non polar	33892256
Ganoderol A,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)=CCC4(C)C3=CCC12C)CO[Si](C)(C)C	3368.0	Standard non polar	33892256
Ganoderol A,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)CO[Si](C)(C)C(C)(C)C	3852.8	Semi standard non polar	33892256
Ganoderol A,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C)CO	3770.8	Semi standard non polar	33892256
Ganoderol A,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C)CO[Si](C)(C)C(C)(C)C	4022.6	Semi standard non polar	33892256
Ganoderol A,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3=CCC12C)CO[Si](C)(C)C(C)(C)C	3756.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-074i-0028900000-f3afc7d46ab3ebceefbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderol A GC-MS (1 TMS) - 70eV, Positive	splash10-0002-0101900000-21470ae7eed159e8a58d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Ganoderol A 10V, Positive-QTOF	splash10-00dr-0001900000-91873da1b3f8018f051f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 20V, Positive-QTOF	splash10-0fk9-3209600000-13062ea2387d73bd5086	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 40V, Positive-QTOF	splash10-0fxw-4129200000-45084fd37a7b3aca9cc7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 10V, Negative-QTOF	splash10-000i-0000900000-400390f0954801efee27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 20V, Negative-QTOF	splash10-000i-0000900000-230db4164aef4fdce1f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 40V, Negative-QTOF	splash10-052f-7009700000-b63d9d37a6515800e696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 10V, Negative-QTOF	splash10-014i-0000900000-e5a7213da35a6bef6c60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 20V, Negative-QTOF	splash10-0a4i-0000900000-6c8f5262a3beec4941e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 40V, Negative-QTOF	splash10-052f-2009800000-ce0ba1e9eb79df502047	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 10V, Positive-QTOF	splash10-052b-9201300000-1ad6effdabc9d3c8cf6e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 20V, Positive-QTOF	splash10-052e-9114100000-fb062936cb414557942d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderol A 40V, Positive-QTOF	splash10-029y-9432000000-436283218c20637c807c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014456

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

13934283

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851241

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 Ganoderol A (HMDB0035728)

MOL for HMDB0035728 (Ganoderol A)

3D MOL for HMDB0035728 (Ganoderol A)

3D SDF for HMDB0035728 (Ganoderol A)

3D-SDF for HMDB0035728 (Ganoderol A)

PDB for HMDB0035728 (Ganoderol A)

3D PDB for HMDB0035728 (Ganoderol A)

SMILES for HMDB0035728 (Ganoderol A)

INCHI for HMDB0035728 (Ganoderol A)

Structure for HMDB0035728 (Ganoderol A)

3D Structure for HMDB0035728 (Ganoderol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra