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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:09 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032837

Secondary Accession Numbers

HMDB32837

Metabolite Identification

Common Name

Ganoderic acid DM

Description

Ganoderic acid DM, also known as ganoderate DM, 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 DM.

Structure

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


  Mrv0541 05061306442D          

 34 37  0  0  0  0            999 V2000
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -4.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -4.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -5.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -5.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -6.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  2  0  0  0  0
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 20 18  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 32 24  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0032837
     RDKit          3D
Ganoderic acid DM
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8260   -1.2517   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    0.0289   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    0.0941   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -1.1437    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.6269   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.7875   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    0.5441   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -0.5885   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -1.8971    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.6988    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.1942    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.1798    2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.3842    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.0106   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.4339   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -0.4205   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.1403   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.6365   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.0566   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.6025   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -1.5039   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.6699    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909   -0.4199    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -0.3739   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    0.7757    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9680    2.0573    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.5473    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9379    1.3752    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0624   -2.1756    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0199    1.8935   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5930    1.5825   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -1.8519   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2460   -2.0696    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2594    0.3224    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    0.3875    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840    2.7664    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670    2.5923   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    1.8238   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5014    3.2888    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 34 78  1  0
M  END


  Mrv0541 05061306442D          

 34 37  0  0  0  0            999 V2000
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -4.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -5.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -6.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 32 24  2  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032837

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+

> <INCHI_KEY>
ZTKZZRIVAYGFSF-VXLYETTFSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.668

> <EXACT_MASS>
468.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.04413851228001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
6.794609464333334

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.2183657785452

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.812292391131493

> <JCHEM_PKA_STRONGEST_BASIC>
-5.17739097005651

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
136.13279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032837
     RDKit          3D
Ganoderic acid DM
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8260   -1.2517   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    0.0289   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    0.0941   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -1.1437    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.6269   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.7875   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    0.5441   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -0.5885   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -1.8971    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.6988    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.1942    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.1798    2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.3842    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.0106   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.4339   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -0.4205   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.1403   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.6365   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.0566   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.6025   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -1.5039   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.6699    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909   -0.4199    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -0.3739   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    0.7757    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087    0.8045    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680    2.0573    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.5473    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    1.8251    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    1.3752    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.8825    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    1.2580   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.2103   -0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    2.4687   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -1.1117   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -1.9111   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.7373    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.0670   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.0205    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.0986    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.8505   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -2.6662   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.3272   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    0.5483   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.3593   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.8168   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.0638    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -2.1756    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.7199   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -2.2033    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.1214   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    1.1983    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.0252    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.5485    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.3191   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.4069   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.1349   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.4833   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    2.0065   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    2.1288    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.8935   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    0.6398   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -0.0606   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.5825   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -1.8519   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -2.1738   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -2.0696    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -2.4852   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    1.8910    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.3224    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    0.3875    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840    2.7664    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670    2.5923   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    1.8238   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.1733    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.5406    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    2.2400    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014    3.2888    0.1766 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
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.193  -8.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.084  -6.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.664  -7.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.719  -8.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.299 -10.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.825 -10.475   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.354 -11.480   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   10                                                       
CONECT    9    8   18                                                       
CONECT   10    8   19                                                       
CONECT   11   16   20                                                       
CONECT   12   15   21                                                       
CONECT   13   14   24                                                       
CONECT   14   13   28                                                       
CONECT   15   12   29                                                       
CONECT   16   11   30                                                       
CONECT   17   22   23                                                       
CONECT   18    1    9   20                                                  
CONECT   19    2   10   26                                                  
CONECT   20   11   18   29                                                  
CONECT   21   12   25   28                                                  
CONECT   22   17   25   31                                                  
CONECT   23   17   27   28                                                  
CONECT   24   13   27   32                                                  
CONECT   25   21   22   30                                                  
CONECT   26   19   33   34                                                  
CONECT   27    3    4   23   24                                             
CONECT   28    5   14   21   23                                             
CONECT   29    6   15   20   30                                             
CONECT   30    7   16   25   29                                             
CONECT   31   22                                                            
CONECT   32   24                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0032837
HETATM    1  C1  UNL     1       7.826  -1.252  -0.054  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.138   0.029  -0.129  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.806   0.094  -0.051  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.085  -1.144   0.108  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.164  -1.627  -0.926  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.987  -0.787  -1.315  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.389   0.544  -1.886  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.013  -0.588  -0.194  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.468  -1.897   0.334  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.002  -1.699   0.641  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.065  -0.194   0.744  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.623   0.180   2.006  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.375   0.384   0.535  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.069  -0.011  -0.517  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.392  -0.434  -1.784  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.086  -0.420  -1.731  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.748   0.140  -0.523  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.870   1.636  -0.649  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.550  -0.057  -0.495  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.066   0.603  -1.752  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.052  -1.504  -0.544  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.410  -1.670   0.075  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.191  -0.420   0.144  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.318  -0.374  -0.279  1.00  0.00           O  
HETATM   25  C24 UNL     1      -5.565   0.776   0.742  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.009   0.805   2.212  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.968   2.057   0.079  1.00  0.00           C  
HETATM   28  C27 UNL     1      -4.076   0.547   0.760  1.00  0.00           C  
HETATM   29  C28 UNL     1      -3.329   1.825   1.152  1.00  0.00           C  
HETATM   30  C29 UNL     1      -1.938   1.375   1.424  1.00  0.00           C  
HETATM   31  O2  UNL     1      -1.346   1.883   2.401  1.00  0.00           O  
HETATM   32  C30 UNL     1       7.885   1.258  -0.289  1.00  0.00           C  
HETATM   33  O3  UNL     1       9.135   1.210  -0.363  1.00  0.00           O  
HETATM   34  O4  UNL     1       7.219   2.469  -0.358  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.892  -1.112  -0.326  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.406  -1.911  -0.857  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.807  -1.737   0.933  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.345   1.067  -0.092  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.773  -2.020   0.357  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.481  -1.099   1.081  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.790  -1.850  -1.845  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.847  -2.666  -0.609  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.450  -1.327  -2.121  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.480   0.548  -2.177  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.281   1.359  -1.162  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.777   0.817  -2.781  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.505  -0.064   0.642  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.062  -2.176   1.224  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.534  -2.720  -0.396  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.226  -2.203   1.608  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.666  -2.121  -0.111  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.994   1.198   2.074  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.123  -0.025   2.836  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.445  -0.549   2.281  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.725   0.319  -2.551  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.825  -1.407  -2.149  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.519   0.135  -2.619  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.425  -1.483  -1.927  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.185   2.006  -0.424  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.484   2.129   0.100  1.00  0.00           H  
HETATM   61  H27 UNL     1       1.020   1.894  -1.693  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.152   0.640  -1.822  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.727  -0.061  -2.602  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.593   1.583  -1.954  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.125  -1.852  -1.600  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.313  -2.174  -0.053  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.246  -2.070   1.117  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.961  -2.485  -0.454  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.028   1.891   2.512  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.259   0.322   2.861  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.027   0.387   2.323  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.384   2.766   0.848  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.167   2.592  -0.429  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.836   1.824  -0.583  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.878  -0.173   1.589  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.269   2.541   0.313  1.00  0.00           H  
HETATM   77  H43 UNL     1      -3.825   2.240   2.046  1.00  0.00           H  
HETATM   78  H44 UNL     1       7.501   3.289   0.177  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   32
CONECT    3    4   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7    8   43
CONECT    7   44   45   46
CONECT    8    9   17   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   13   17
CONECT   12   52   53   54
CONECT   13   14   14   30
CONECT   14   15   19
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18
CONECT   18   59   60   61
CONECT   19   20   21   28
CONECT   20   62   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   24   25
CONECT   25   26   27   28
CONECT   26   69   70   71
CONECT   27   72   73   74
CONECT   28   29   75
CONECT   29   30   76   77
CONECT   30   31   31
CONECT   32   33   33   34
CONECT   34   78
END

HMDB0032837
     RDKit          3D
Ganoderic acid DM
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.8260   -1.2517   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    0.0289   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    0.0941   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -1.1437    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639   -1.6269   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.7875   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    0.5441   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -0.5885   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -1.8971    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.6988    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.1942    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    0.1798    2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.3842    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692   -0.0106   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.4339   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -0.4205   -1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7483    0.1403   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.6365   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.0566   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    0.6025   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525   -1.5039   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -1.6699    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909   -0.4199    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3184   -0.3739   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    0.7757    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087    0.8045    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680    2.0573    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    0.5473    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    1.8251    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    1.3752    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    1.8825    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8853    1.2580   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    1.2103   -0.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    2.4687   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -1.1117   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060   -1.9111   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.7373    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451    1.0670   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -2.0205    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.0986    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   -1.8505   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -2.6662   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -1.3272   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4797    0.5483   -2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.3593   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.8168   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053   -0.0638    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -2.1756    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.7199   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2261   -2.2033    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.1214   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    1.1983    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -0.0252    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.5485    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.3191   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -1.4069   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.1349   -2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.4833   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    2.0065   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    2.1288    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    1.8935   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1525    0.6398   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -0.0606   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    1.5825   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -1.8519   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -2.1738   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -2.0696    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -2.4852   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    1.8910    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594    0.3224    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0270    0.3875    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840    2.7664    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670    2.5923   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    1.8238   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.1733    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.5406    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    2.2400    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5014    3.2888    0.1766 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
 14 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 17  8  1  0
 28 19  1  0
 17 11  1  0
 30 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate DM	Generator
3,7-Dioxolanosta-8,24-dien-26-Oic acid	MeSH
(2E)-2-Methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoate	Generator
Ganoderic acid DM	MeSH

Chemical Formula

C₃₀H₄₄O₄

Average Molecular Weight

468.668

Monoisotopic Molecular Weight

468.323959896

IUPAC Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

Traditional Name

(2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}hept-2-enoic acid

CAS Registry Number

173075-45-1

SMILES

CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+

InChI Key

ZTKZZRIVAYGFSF-VXLYETTFSA-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
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Medium-chain fatty acid
Cyclohexenone
Fatty acyl
Fatty acid
Unsaturated fatty acid
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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: HMDB0032837)

Source

Endogenous

Endogenous (HMDB: HMDB0032837)

Plant

Plant (HMDB: HMDB0032837)

Animal

Animal (HMDB: HMDB0032837)

Exogenous

Food

Food (HMDB: HMDB0032837)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0032837)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032837)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032837)

Lipid metabolism pathway (HMDB: HMDB0032837)

Cellular process

Cell signaling (HMDB: HMDB0032837)

Biochemical process

Lipid transport (HMDB: HMDB0032837)

Role

Biological role

Energy source (HMDB: HMDB0032837)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032837)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	6.37	ALOGPS
logP	6.79	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.81	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.13 m³·mol⁻¹	ChemAxon
Polarizability	55.04 Å³	ChemAxon
Number of Rings	4	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]+	208.3	31661259
DarkChem	[M-H]-	203.999	31661259
DeepCCS	[M-2H]-	246.675	30932474
DeepCCS	[M+Na]+	222.099	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	218.2	32859911
AllCCS	[M+Na]+	218.6	32859911
AllCCS	[M-H]-	218.6	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	223.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	9.57 minutes	32390414
Predicted by Siyang on May 30, 2022	22.5508 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3333.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	497.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	277.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	208.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	881.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	957.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1845.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	681.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1774.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	596.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	229.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	524.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid DM	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	5118.8	Standard polar	33892256
Ganoderic acid DM	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3573.2	Standard non polar	33892256
Ganoderic acid DM	CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O	3895.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid DM,1TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3811.3	Semi standard non polar	33892256
Ganoderic acid DM,1TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O	3820.8	Semi standard non polar	33892256
Ganoderic acid DM,1TMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3803.6	Semi standard non polar	33892256
Ganoderic acid DM,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3742.5	Semi standard non polar	33892256
Ganoderic acid DM,2TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C	3487.5	Standard non polar	33892256
Ganoderic acid DM,2TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3692.7	Semi standard non polar	33892256
Ganoderic acid DM,2TMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3572.6	Standard non polar	33892256
Ganoderic acid DM,2TMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3697.9	Semi standard non polar	33892256
Ganoderic acid DM,2TMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O	3466.4	Standard non polar	33892256
Ganoderic acid DM,3TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3619.7	Semi standard non polar	33892256
Ganoderic acid DM,3TMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3494.7	Standard non polar	33892256
Ganoderic acid DM,1TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4051.9	Semi standard non polar	33892256
Ganoderic acid DM,1TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O	4047.4	Semi standard non polar	33892256
Ganoderic acid DM,1TBDMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4044.2	Semi standard non polar	33892256
Ganoderic acid DM,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	4206.9	Semi standard non polar	33892256
Ganoderic acid DM,2TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O)C(=O)O[Si](C)(C)C(C)(C)C	3865.3	Standard non polar	33892256
Ganoderic acid DM,2TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4132.7	Semi standard non polar	33892256
Ganoderic acid DM,2TBDMS,isomer #2	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3974.4	Standard non polar	33892256
Ganoderic acid DM,2TBDMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	4155.4	Semi standard non polar	33892256
Ganoderic acid DM,2TBDMS,isomer #3	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O	3812.2	Standard non polar	33892256
Ganoderic acid DM,3TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4271.1	Semi standard non polar	33892256
Ganoderic acid DM,3TBDMS,isomer #1	C/C(=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3987.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid DM GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0115900000-71af56be288e4b18c2ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid DM GC-MS (1 TMS) - 70eV, Positive	splash10-004i-1114490000-e65ba36a6bb675741867	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid DM 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 - Ganoderic acid DM 10V, Positive-QTOF	splash10-0gb9-0001900000-a7dcecd5cfe15ccffc20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 20V, Positive-QTOF	splash10-00r2-1009600000-98962a1e2f807abaaf07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 40V, Positive-QTOF	splash10-0v4i-3239400000-dd2f6271e1a35ed52a2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 10V, Negative-QTOF	splash10-014i-0000900000-6536e6919d909b2878bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 20V, Negative-QTOF	splash10-00xr-0000900000-bbdc6bc3d999c25e9174	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 40V, Negative-QTOF	splash10-0a4i-5001900000-93817ad3d28edf7c1457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 10V, Positive-QTOF	splash10-00kb-9234600000-619145f84fbd1be76341	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 20V, Positive-QTOF	splash10-0002-9007100000-62c0d296825d7cd29ac5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 40V, Positive-QTOF	splash10-0a6v-9138000000-13c4fae241b835fb8503	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 10V, Negative-QTOF	splash10-014i-0000900000-82f5e55dd8249410962f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 20V, Negative-QTOF	splash10-00dj-0006900000-0ea334b9e562646f558b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid DM 40V, Negative-QTOF	splash10-0abd-3006900000-b6e98f930541cb4c8ee3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010814

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

131751329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ganoderic acid DM (HMDB0032837)

MOL for HMDB0032837 (Ganoderic acid DM)

3D MOL for HMDB0032837 (Ganoderic acid DM)

3D SDF for HMDB0032837 (Ganoderic acid DM)

3D-SDF for HMDB0032837 (Ganoderic acid DM)

PDB for HMDB0032837 (Ganoderic acid DM)

3D PDB for HMDB0032837 (Ganoderic acid DM)

SMILES for HMDB0032837 (Ganoderic acid DM)

INCHI for HMDB0032837 (Ganoderic acid DM)

Structure for HMDB0032837 (Ganoderic acid DM)

3D Structure for HMDB0032837 (Ganoderic acid DM)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra