Hmdb loader

Showing metabocard for Ganoderic acid Me (HMDB0035333)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:17:46 UTC
Update Date2022-03-07 02:54:28 UTC
HMDB IDHMDB0035333
Secondary Accession Numbers
  • HMDB35333
Metabolite Identification
Common NameGanoderic acid Me
DescriptionGanoderic acid Me, also known as ganoderate me, 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 Ganoderic acid Me.
Structure
Data?1563862702
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035333 (Ganoderic acid Me)


  Mrv0541 02241209022D          

 40 43  0  0  0  0            999 V2000
   -1.8460   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9883   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4156    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4156   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 30  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 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  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 11  1  0  0  0  0
  8 14  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035333 (Ganoderic acid Me)

HMDB0035333
     RDKit          3D
Ganoderic acid Me
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3018    2.6071    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.2255    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    2.6939   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    1.3783    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.0034    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.4729    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.0251    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.4408    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.1770    2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.6880    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.3760    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.5045    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.1564   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.7822    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.0193   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.7650   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.2601   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.4160    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.0063    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.2932    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.6727    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541    1.8079    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793    1.9565    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.8513    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4011    2.3558    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2455   -1.7862   -3.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4413   -0.8525   -4.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4649    1.8611   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6931   -0.8378   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    2.7666    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673    1.8536    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    3.5728    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    1.5094   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    1.2213    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.5965    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.6277    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.2310    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.9539    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.2511    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4583    1.7278    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    1.1936    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427    2.0836    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5047    2.6008   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1162    2.3659   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.1559   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.3121   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.5359   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1283   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.0385    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.1744    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.5443    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    0.0381   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -1.7185   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.1795   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
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 15 26  1  0
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 36 37  1  0
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 38 40  1  0
 38  5  1  0
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  5 44  1  0
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 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END
Download

3D SDF for HMDB0035333 (Ganoderic acid Me)


  Mrv0541 02241209022D          

 40 43  0  0  0  0            999 V2000
   -1.8460   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 30  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 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  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 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 19 30  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035333

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+

> <INCHI_KEY>
OTUZGGSAOMCYNC-CIAFOILYSA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.7572

> <EXACT_MASS>
554.360739332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.18731260072951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
6.1878832169999995

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656691364092332

> <JCHEM_PKA_STRONGEST_BASIC>
-6.703145109656011

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
157.197

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035333 (Ganoderic acid Me)

HMDB0035333
     RDKit          3D
Ganoderic acid Me
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3018    2.6071    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    2.2255    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5253    2.6939   -0.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    1.3783    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.0034    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418    1.4729    1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.0251    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.4408    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -1.1770    2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -0.6880    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -1.3760    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -1.5045    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.1564   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    0.7822    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    0.0193   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   -0.7650   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -2.2601   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.4160    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928    1.0063    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585    1.2932    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3165    1.6727    1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9541    1.8079    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793    1.9565    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745    1.8513    4.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4011    2.3558    2.8020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -0.1728   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.1788   -2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -1.4890   -2.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -1.7862   -3.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -3.1356   -4.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.8525   -4.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.3555   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.8611   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.1372   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.1102   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -0.6218   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.9056    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -0.4806    0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -1.2078    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.8378   -0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    2.7666    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673    1.8536    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257    3.5728    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    1.5094   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    1.2213    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    2.5965    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.6277    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.2310    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -0.9539    3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.2511    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.7022    3.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.8073    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -1.9244    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -2.2004   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.2185    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.6460    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.2112    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    1.1152   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.4625   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -2.5946   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -2.8000    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519   -2.6350   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.6654    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -1.0583    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    1.1933   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    1.7278    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    1.1936    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0427    2.0836    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9468    0.8543   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    2.6008   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344    1.6555    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.1590   -2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    0.6580   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.4691   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -3.7390   -4.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -3.1123   -4.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -3.6148   -3.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    2.2857   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    2.3659   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    2.1559   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.3121   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364   -1.5359   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.1283   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.0385    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -2.1744    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -1.4993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -0.5443    2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    0.0381   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3115   -1.7185   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.1795   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 15 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38  5  1  0
 37  8  1  0
 34 10  1  0
 32 13  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
M  END
Download

PDB for HMDB0035333 (Ganoderic acid Me)

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      -3.446  -2.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.111  -3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.777  -2.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.777  -0.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.111  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.111   1.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.777   2.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.556   1.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.718   3.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.718  -1.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.556  -0.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.021  -0.512   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.927   0.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.021   1.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.446   0.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.446  -0.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.778  -0.037   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.113  -0.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.113  -2.347   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.445  -3.117   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.467   4.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.496   3.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.003   3.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.035   2.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.541   2.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.570   1.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.077   2.116   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.496  -1.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.787  -4.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.778  -3.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.769  -4.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.096   0.332   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.109   0.972   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.552   3.582   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.467  -3.117   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.939  -4.588   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.042  -2.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.777  -2.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.109  -3.117   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.777  -0.807   0.000  0.00  0.00           O+0
CONECT    1    2   16   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   14                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    4    8   10   12                                             
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   22                                                  
CONECT   15   16                                                            
CONECT   16    1    5   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   38                                                       
CONECT   21   22                                                            
CONECT   22   14   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   33   34                                                  
CONECT   28   12   35                                                       
CONECT   29   30                                                            
CONECT   30    1   19   29   31                                             
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35   28   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   20   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END
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3D PDB for HMDB0035333 (Ganoderic acid Me)

COMPND    HMDB0035333
HETATM    1  C1  UNL     1       8.302   2.607   0.967  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.942   2.226   0.502  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.525   2.694  -0.600  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.124   1.378   1.232  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.828   1.003   0.806  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.842   1.473   1.828  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.431   1.025   1.528  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.345  -0.441   1.214  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.315  -1.177   2.523  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.040  -0.688   0.553  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.061  -1.376   1.109  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.179  -1.505   0.256  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.555  -0.156  -0.236  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.435   0.782   0.977  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.766   0.019  -1.004  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.000  -0.765  -0.734  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.870  -2.260  -0.888  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.779  -0.416   0.486  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.293   1.006   0.519  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.058   1.293   1.738  1.00  0.00           C  
HETATM   21  C19 UNL     1      -7.316   1.673   1.684  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.954   1.808   0.370  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.079   1.956   2.884  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.574   1.851   4.031  1.00  0.00           O  
HETATM   25  O4  UNL     1      -9.401   2.356   2.802  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.441  -0.173  -2.457  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.942  -0.179  -2.540  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.464  -1.489  -2.771  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.246  -1.786  -3.924  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.753  -3.136  -4.189  1.00  0.00           C  
HETATM   31  O6  UNL     1       0.441  -0.853  -4.743  1.00  0.00           O  
HETATM   32  C26 UNL     1      -0.489   0.356  -1.201  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.465   1.861  -1.297  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.848  -0.137  -0.786  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.889  -0.110  -1.599  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.191  -0.622  -1.164  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.403  -0.906   0.268  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.809  -0.481   0.640  1.00  0.00           C  
HETATM   39  C33 UNL     1       5.381  -1.208   1.815  1.00  0.00           C  
HETATM   40  C34 UNL     1       5.693  -0.838  -0.564  1.00  0.00           C  
HETATM   41  H1  UNL     1       8.285   2.767   2.076  1.00  0.00           H  
HETATM   42  H2  UNL     1       9.067   1.854   0.702  1.00  0.00           H  
HETATM   43  H3  UNL     1       8.626   3.573   0.523  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.651   1.509  -0.161  1.00  0.00           H  
HETATM   45  H5  UNL     1       4.143   1.221   2.865  1.00  0.00           H  
HETATM   46  H6  UNL     1       3.828   2.596   1.784  1.00  0.00           H  
HETATM   47  H7  UNL     1       2.028   1.628   0.693  1.00  0.00           H  
HETATM   48  H8  UNL     1       1.809   1.231   2.419  1.00  0.00           H  
HETATM   49  H9  UNL     1       3.206  -0.954   3.180  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.110  -2.251   2.447  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.473  -0.702   3.116  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.154  -1.807   2.090  1.00  0.00           H  
HETATM   53  H13 UNL     1      -1.926  -1.924   0.920  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.835  -2.200  -0.566  1.00  0.00           H  
HETATM   55  H15 UNL     1      -0.418   1.219   1.062  1.00  0.00           H  
HETATM   56  H16 UNL     1      -2.122   1.646   0.888  1.00  0.00           H  
HETATM   57  H17 UNL     1      -1.584   0.211   1.926  1.00  0.00           H  
HETATM   58  H18 UNL     1      -3.061   1.115  -0.915  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.684  -0.462  -1.593  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.993  -2.595  -1.436  1.00  0.00           H  
HETATM   61  H21 UNL     1      -3.944  -2.800   0.075  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.752  -2.635  -1.490  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.291  -0.665   1.435  1.00  0.00           H  
HETATM   64  H24 UNL     1      -5.708  -1.058   0.454  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.944   1.193  -0.388  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.458   1.728   0.404  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.589   1.194   2.702  1.00  0.00           H  
HETATM   68  H28 UNL     1      -9.043   2.084   0.477  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.947   0.854  -0.189  1.00  0.00           H  
HETATM   70  H30 UNL     1      -7.505   2.601  -0.260  1.00  0.00           H  
HETATM   71  H31 UNL     1     -10.134   1.656   2.691  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.792  -1.159  -2.843  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.872   0.658  -3.086  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.650   0.469  -3.392  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.059  -3.739  -4.637  1.00  0.00           H  
HETATM   76  H36 UNL     1       1.597  -3.112  -4.887  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.016  -3.615  -3.222  1.00  0.00           H  
HETATM   78  H38 UNL     1      -1.489   2.286  -1.421  1.00  0.00           H  
HETATM   79  H39 UNL     1       0.116   2.366  -0.521  1.00  0.00           H  
HETATM   80  H40 UNL     1       0.046   2.156  -2.264  1.00  0.00           H  
HETATM   81  H41 UNL     1       1.719   0.312  -2.590  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.436  -1.536  -1.802  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.946   0.128  -1.567  1.00  0.00           H  
HETATM   84  H44 UNL     1       3.419  -2.039   0.382  1.00  0.00           H  
HETATM   85  H45 UNL     1       4.895  -2.174   2.047  1.00  0.00           H  
HETATM   86  H46 UNL     1       6.457  -1.499   1.604  1.00  0.00           H  
HETATM   87  H47 UNL     1       5.494  -0.544   2.721  1.00  0.00           H  
HETATM   88  H48 UNL     1       5.915   0.038  -1.181  1.00  0.00           H  
HETATM   89  H49 UNL     1       5.311  -1.718  -1.116  1.00  0.00           H  
HETATM   90  H50 UNL     1       6.707  -1.180  -0.188  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   10   37
CONECT    9   49   50   51
CONECT   10   11   11   34
CONECT   11   12   52
CONECT   12   13   53   54
CONECT   13   14   15   32
CONECT   14   55   56   57
CONECT   15   16   26   58
CONECT   16   17   18   59
CONECT   17   60   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   21   67
CONECT   21   22   23
CONECT   22   68   69   70
CONECT   23   24   24   25
CONECT   25   71
CONECT   26   27   72   73
CONECT   27   28   32   74
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   75   76   77
CONECT   32   33   34
CONECT   33   78   79   80
CONECT   34   35   35
CONECT   35   36   81
CONECT   36   37   82   83
CONECT   37   38   84
CONECT   38   39   40
CONECT   39   85   86   87
CONECT   40   88   89   90
END
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SMILES for HMDB0035333 (Ganoderic acid Me)

CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
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INCHI for HMDB0035333 (Ganoderic acid Me)

InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ganoderate meGenerator
(-)-Ganoderic acid meHMDB
3alpha,15alpha-Diacetoxy-5alpha-lanosta-7,9(11),24E-trien-26-Oic acidHMDB
Ganodermic acid RHMDB
(2E)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoateGenerator
Ganoderic acid meMeSH
Chemical FormulaC34H50O6
Average Molecular Weight554.7572
Monoisotopic Molecular Weight554.360739332
IUPAC Name(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
Traditional Name(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
CAS Registry Number108026-93-3
SMILES
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
InChI Identifier
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+
InChI KeyOTUZGGSAOMCYNC-CIAFOILYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Cholane-skeleton
  • Bile acid, alcohol, or derivatives
  • Steroid ester
  • Steroid acid
  • Steroid
  • Delta-7-steroid
  • Tricarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point126 - 129 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00042 g/LALOGPS
logP7.69ALOGPS
logP6.19ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity157.2 m³·mol⁻¹ChemAxon
Polarizability64.19 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+229.69331661259
DarkChem[M-H]-224.8731661259
DeepCCS[M-2H]-258.63430932474
DeepCCS[M+Na]+234.05930932474
AllCCS[M+H]+236.032859911
AllCCS[M+H-H2O]+234.732859911
AllCCS[M+NH4]+237.232859911
AllCCS[M+Na]+237.532859911
AllCCS[M-H]-232.832859911
AllCCS[M+Na-2H]-236.132859911
AllCCS[M+HCOO]-240.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.9.28 minutes32390414
Predicted by Siyang on May 30, 202226.7176 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.2 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid42.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4156.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid555.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid309.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid226.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1171.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1122.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2214.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid859.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2487.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid738.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid636.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate280.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA611.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ganoderic acid MeCC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O5392.0Standard polar33892256
Ganoderic acid MeCC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O3655.8Standard non polar33892256
Ganoderic acid MeCC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O3966.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ganoderic acid Me,1TMS,isomer #1CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C3753.5Semi standard non polar33892256
Ganoderic acid Me,1TBDMS,isomer #1CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C3992.3Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014003
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13969079
PDB IDNot Available
ChEBI ID176040
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1849201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.