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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:15:03 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035294

Secondary Accession Numbers

HMDB35294

Metabolite Identification

Common Name

Ganoderic acid Mk

Description

Ganoderic acid Mk, also known as ganoderate MK, 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 Mk.

Structure

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

  Mrv0541 02241209552D          

 41 44  0  0  0  0            999 V2000
    0.2948    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  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
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0035294
     RDKit          3D
Ganoderic acid Mk
 91 94  0  0  0  0  0  0  0  0999 V2000
   -6.8192   -4.2437   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -3.1903   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -3.2718    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -2.1235   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -1.0899   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.0369   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    1.3347   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979    1.7608    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033    0.8539    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    3.0607    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    3.8081    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.5247    2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.1383   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.6821   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.3693   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    1.1350   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0419    0.2972   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -0.5812   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.5984   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    1.7634    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.8971    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.7822    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5670    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.5544    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -1.1828    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -1.2436    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.0793    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    0.4534    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    0.6286    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    1.0256   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    0.4380    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.1735    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    2.2743    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    1.7560   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5866    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.6565    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.7536   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5491   -5.2509   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5161    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0107    0.1599   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8612    2.8554    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.7355    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0111   -2.5930    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0887    1.4310    0.5845 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  2  0
  8  9  1  0
  8 10  1  0
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  5 13  1  0
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 41 91  1  0
M  END

  Mrv0541 02241209552D          

 41 44  0  0  0  0            999 V2000
    0.2948    1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3279    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    2.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731   -3.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    0.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448   -0.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062    0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 37  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
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035294

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-28(37)34(9)24-11-13-27-31(5,6)29(41-22(4)36)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

> <INCHI_KEY>
BCZACVDBVIYNMZ-VXLYETTFSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.7566

> <EXACT_MASS>
570.355653954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
64.74951486228811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-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>
6.28

> <JCHEM_LOGP>
4.879118419999999

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.446625684950033

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43536621284740973

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
158.78950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-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

$$$$

HMDB0035294
     RDKit          3D
Ganoderic acid Mk
 91 94  0  0  0  0  0  0  0  0999 V2000
   -6.8192   -4.2437   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -3.1903   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -3.2718    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -2.1235   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -1.0899   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.0369   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    1.3347   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979    1.7608    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033    0.8539    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    3.0607    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    3.8081    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.5247    2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.1383   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.6821   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.3693   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    1.1350   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.4612   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.5599   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.2972   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -0.5812   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.5984   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    1.7634    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.8971    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.7822    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5670    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.5544    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -1.1828    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -1.2436    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.0793    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    0.4534    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    0.6286    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    1.0256   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    0.4380    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.1735    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    2.2743    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    1.7560   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5866    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.6565    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.7536   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.4541   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.4234    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515   -3.9399   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -4.1711   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -5.2509   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5161    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4802   -0.2959   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    0.1599   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    2.0947   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541    0.7176    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495   -0.1001    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021    1.2934    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    3.7496    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.0585   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -3.1726   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -2.8555   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -3.0537   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.6641   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.6423   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.5294   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    2.4097   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.5053   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.6432   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.3033   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -0.2479   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.6599   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    2.1420    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.8554    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.7355    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.5308    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -2.5938    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -1.2718    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.6343   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -2.2191   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.5981   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -2.0482    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -0.0325    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    1.1902    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497    0.1600   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    1.8940   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    3.2732    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    2.0410    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    2.3461    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    2.8128   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.7685   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.1941   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -2.5930    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.5736   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -2.1525    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.0514    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.5291    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    1.4310    0.5845 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 25 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 15  1  0
 40 19  1  0
 37 21  1  0
 34 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.550   3.444   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.274   1.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.790   2.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.617   0.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.653  -0.137   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.203  -1.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.377  -2.892   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.750   1.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.163   0.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.199  -1.101   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.683  -0.688   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.719  -1.928   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.270  -3.305   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -1.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.274   0.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.101  -0.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.479   0.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.479   1.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.101   2.617   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.239   4.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.617   4.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.856   4.132   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.856   2.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.407   1.102   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.617   3.444   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.372   2.066   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.612   2.755   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.474   4.269   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.852   4.959   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.060   6.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.096   5.096   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.270   6.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.923  -6.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.959  -4.684   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.443  -5.648   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.780   0.828   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.679  -0.275   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.230  -1.652   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.780   2.892   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.852   2.892   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.852   0.965   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   19                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13   12   34                                                       
CONECT   14   15                                                            
CONECT   15    2    5   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   18   22   24   26                                             
CONECT   24   23                                                            
CONECT   25    3                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   40                                                       
CONECT   30   31                                                            
CONECT   31   22   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   13   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37    9   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   29   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0035294
HETATM    1  C1  UNL     1      -6.819  -4.244  -1.229  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.905  -3.190  -0.655  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.515  -3.272   0.533  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.481  -2.124  -1.416  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.557  -1.090  -0.785  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.533   0.037  -0.744  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.203   1.335  -0.192  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.698   1.761   0.998  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.603   0.854   1.745  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.356   3.061   1.536  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.591   3.808   0.881  1.00  0.00           O  
HETATM   12  O4  UNL     1      -5.829   3.525   2.739  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.414  -1.138  -1.687  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.029  -2.682  -1.679  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.206  -0.369  -1.658  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.222   1.135  -1.794  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.692   1.461  -1.872  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.329   1.560  -3.218  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.042   0.297  -1.261  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.607  -0.581  -2.322  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.917   0.598  -0.172  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.336   1.763   0.212  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.286   1.897   1.309  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.224   0.782   1.561  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.782  -0.567   1.149  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.738  -1.554   2.298  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.725  -1.183   0.116  1.00  0.00           C  
HETATM   28  C23 UNL     1       5.141  -1.244   0.600  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.618   0.079   1.162  1.00  0.00           C  
HETATM   30  O6  UNL     1       6.739   0.453   0.369  1.00  0.00           O  
HETATM   31  C25 UNL     1       8.019   0.629   0.874  1.00  0.00           C  
HETATM   32  C26 UNL     1       9.162   1.026  -0.007  1.00  0.00           C  
HETATM   33  O7  UNL     1       8.176   0.438   2.111  1.00  0.00           O  
HETATM   34  C27 UNL     1       4.610   1.174   1.082  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.106   2.274   2.028  1.00  0.00           C  
HETATM   36  C29 UNL     1       4.605   1.756  -0.296  1.00  0.00           C  
HETATM   37  C30 UNL     1       1.436  -0.587   0.509  1.00  0.00           C  
HETATM   38  C31 UNL     1       0.686  -1.656   0.519  1.00  0.00           C  
HETATM   39  C32 UNL     1      -0.679  -1.754  -0.123  1.00  0.00           C  
HETATM   40  C33 UNL     1      -1.200  -0.454  -0.559  1.00  0.00           C  
HETATM   41  C34 UNL     1      -1.547   0.423   0.629  1.00  0.00           C  
HETATM   42  H1  UNL     1      -7.852  -3.940  -0.927  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.769  -4.171  -2.319  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.549  -5.251  -0.906  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.422  -1.516   0.217  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.480  -0.296  -0.181  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.011   0.160  -1.796  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.601   2.095  -0.661  1.00  0.00           H  
HETATM   49  H8  UNL     1      -7.554   0.718   1.232  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.049  -0.100   1.910  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.802   1.293   2.749  1.00  0.00           H  
HETATM   52  H11 UNL     1      -6.778   3.750   2.941  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.847  -1.059  -2.740  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.965  -3.173  -2.097  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.279  -2.856  -2.432  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.937  -3.054  -0.685  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.568  -0.664  -2.590  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.485   1.642  -0.849  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.642   1.529  -2.702  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.491   2.410  -1.405  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.175   2.505  -3.474  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.553  -1.643  -2.135  1.00  0.00           H  
HETATM   63  H22 UNL     1       1.706  -0.303  -2.300  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.268  -0.248  -3.322  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.995   2.660  -0.277  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.667   2.142   2.227  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.861   2.855   1.154  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.351   0.736   2.691  1.00  0.00           H  
HETATM   69  H28 UNL     1       1.705  -1.531   2.702  1.00  0.00           H  
HETATM   70  H29 UNL     1       2.918  -2.594   1.955  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.415  -1.272   3.129  1.00  0.00           H  
HETATM   72  H31 UNL     1       3.670  -0.634  -0.845  1.00  0.00           H  
HETATM   73  H32 UNL     1       3.384  -2.219  -0.098  1.00  0.00           H  
HETATM   74  H33 UNL     1       5.750  -1.598  -0.264  1.00  0.00           H  
HETATM   75  H34 UNL     1       5.269  -2.048   1.378  1.00  0.00           H  
HETATM   76  H35 UNL     1       5.925  -0.032   2.239  1.00  0.00           H  
HETATM   77  H36 UNL     1      10.035   1.190   0.648  1.00  0.00           H  
HETATM   78  H37 UNL     1       9.450   0.160  -0.673  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.937   1.894  -0.635  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.733   3.273   1.755  1.00  0.00           H  
HETATM   81  H40 UNL     1       4.781   2.041   3.045  1.00  0.00           H  
HETATM   82  H41 UNL     1       6.229   2.346   1.950  1.00  0.00           H  
HETATM   83  H42 UNL     1       4.963   2.813  -0.321  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.606   1.769  -0.766  1.00  0.00           H  
HETATM   85  H44 UNL     1       5.275   1.194  -0.992  1.00  0.00           H  
HETATM   86  H45 UNL     1       1.011  -2.593   1.011  1.00  0.00           H  
HETATM   87  H46 UNL     1      -0.636  -2.574  -0.854  1.00  0.00           H  
HETATM   88  H47 UNL     1      -1.294  -2.152   0.752  1.00  0.00           H  
HETATM   89  H48 UNL     1      -1.036  -0.051   1.522  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.608   0.529   0.827  1.00  0.00           H  
HETATM   91  H50 UNL     1      -1.089   1.431   0.585  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   45
CONECT    6    7   46   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49   50   51
CONECT   10   11   11   12
CONECT   12   52
CONECT   13   14   15   53
CONECT   14   54   55   56
CONECT   15   16   40   57
CONECT   16   17   58   59
CONECT   17   18   19   60
CONECT   18   61
CONECT   19   20   21   40
CONECT   20   62   63   64
CONECT   21   22   22   37
CONECT   22   23   65
CONECT   23   24   66   67
CONECT   24   25   34   68
CONECT   25   26   27   37
CONECT   26   69   70   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   34   76
CONECT   30   31
CONECT   31   32   33   33
CONECT   32   77   78   79
CONECT   34   35   36
CONECT   35   80   81   82
CONECT   36   83   84   85
CONECT   37   38   38
CONECT   38   39   86
CONECT   39   40   87   88
CONECT   40   41
CONECT   41   89   90   91
END

HMDB0035294
     RDKit          3D
Ganoderic acid Mk
 91 94  0  0  0  0  0  0  0  0999 V2000
   -6.8192   -4.2437   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -3.1903   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146   -3.2718    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -2.1235   -1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -1.0899   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    0.0369   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    1.3347   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979    1.7608    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6033    0.8539    1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    3.0607    1.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    3.8081    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292    3.5247    2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4144   -1.1383   -1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.6821   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.3693   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    1.1350   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.4612   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.5599   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    0.2972   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -0.5812   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.5984   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    1.7634    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.8971    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.7822    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.5670    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.5544    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -1.1828    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -1.2436    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181    0.0793    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391    0.4534    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    0.6286    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    1.0256   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    0.4380    2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.1735    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    2.2743    2.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    1.7560   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5866    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.6565    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.7536   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -0.4541   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    0.4234    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8515   -3.9399   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -4.1711   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491   -5.2509   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5161    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4802   -0.2959   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    0.1599   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    2.0947   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5541    0.7176    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495   -0.1001    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8021    1.2934    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    3.7496    2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.0585   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -3.1726   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -2.8555   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -3.0537   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679   -0.6641   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.6423   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420    1.5294   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    2.4097   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    2.5053   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.6432   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -0.3033   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -0.2479   -3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954    2.6599   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    2.1420    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    2.8554    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.7355    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.5308    2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -2.5938    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153   -1.2718    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697   -0.6343   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -2.2191   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.5981   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -2.0482    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -0.0325    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    1.1902    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4497    0.1600   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    1.8940   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    3.2732    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815    2.0410    3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    2.3461    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632    2.8128   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.7685   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    1.1941   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -2.5930    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.5736   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -2.1525    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.0514    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084    0.5291    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    1.4310    0.5845 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  2  0
  8  9  1  0
  8 10  1  0
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  5 13  1  0
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  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
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 38 86  1  0
 39 87  1  0
 39 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate MK	Generator
3a,22X-Diacetoxy-15a-hydroxylanosta-7,9(11),24-trien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Molecular Weight

570.7566

Monoisotopic Molecular Weight

570.355653954

IUPAC Name

(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-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)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-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 Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-28(37)34(9)24-11-13-27-31(5,6)29(41-22(4)36)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

InChI Key

BCZACVDBVIYNMZ-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
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
15-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Steroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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: HMDB35294)

Source

Endogenous

Endogenous (HMDB: HMDB35294)

Plant

Plant (HMDB: HMDB35294)

Animal

Animal (HMDB: HMDB35294)

Exogenous

Food

Food (HMDB: HMDB35294)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB35294)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB35294)

Lipid metabolism pathway (HMDB: HMDB35294)

Cellular process

Cell signaling (HMDB: HMDB35294)

Biochemical process

Lipid transport (HMDB: HMDB35294)

Role

Biological role

Energy source (HMDB: HMDB35294)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB35294)

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	0.0013 g/L	ALOGPS
logP	6.28	ALOGPS
logP	4.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.79 m³·mol⁻¹	ChemAxon
Polarizability	64.75 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	234.189	31661259
DarkChem	[M-H]-	227.583	31661259
DeepCCS	[M-2H]-	260.106	30932474
DeepCCS	[M+Na]+	235.469	30932474
AllCCS	[M+H]+	236.8	32859911
AllCCS	[M+H-H2O]+	235.6	32859911
AllCCS	[M+NH4]+	237.9	32859911
AllCCS	[M+Na]+	238.2	32859911
AllCCS	[M-H]-	233.4	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	241.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mk	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	5598.4	Standard polar	33892256
Ganoderic acid Mk	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	3574.2	Standard non polar	33892256
Ganoderic acid Mk	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	4122.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mk,1TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	3915.7	Semi standard non polar	33892256
Ganoderic acid Mk,1TMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	3961.2	Semi standard non polar	33892256
Ganoderic acid Mk,2TMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C)C(C)C1CC(O[Si](C)(C)C)C2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	3795.3	Semi standard non polar	33892256
Ganoderic acid Mk,1TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(O)C2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	4161.1	Semi standard non polar	33892256
Ganoderic acid Mk,1TBDMS,isomer #2	CC(=O)OC(C/C=C(\C)C(=O)O)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	4206.7	Semi standard non polar	33892256
Ganoderic acid Mk,2TBDMS,isomer #1	CC(=O)OC(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)C(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C	4287.4	Semi 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 Mk GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vi-1003290000-5bfffb44d0deb5194964	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS (1 TMS) - 70eV, Positive	splash10-00c1-2014093000-fceec1eb3a97423a8b5a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS ("Ganoderic acid Mk,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mk GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 Mk 10V, Positive-QTOF	splash10-0wb9-0000190000-67292530320970b7d80a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 20V, Positive-QTOF	splash10-03fu-0000970000-ba3e0d3a14e88d3055d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 40V, Positive-QTOF	splash10-0159-0100920000-7d83d365438511449e1b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 10V, Negative-QTOF	splash10-0690-1000090000-bcabba3a2baecf16b4ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 20V, Negative-QTOF	splash10-0a6r-2000390000-adcd41e2608b8b58d027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 40V, Negative-QTOF	splash10-053u-7001940000-f65c8473b83417242f13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 10V, Negative-QTOF	splash10-0a4i-9000250000-f62cdd0136f5836e51ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 20V, Negative-QTOF	splash10-0a4i-9001110000-c74df55613bafa20ca6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 40V, Negative-QTOF	splash10-0a4l-9301100000-c06aa07855e654c8627a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 10V, Positive-QTOF	splash10-0ikl-0305940000-b0b279812f3492cda569	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 20V, Positive-QTOF	splash10-014i-0205920000-7da527a9d1e744973385	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mk 40V, Positive-QTOF	splash10-0h6u-5904000000-1c1d6dacab27f5dfbf37	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB014303

KNApSAcK ID

C00035103

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

13916707

PDB ID

Not Available

ChEBI ID

176105

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ganoderic acid Mk (HMDB0035294)

MOL for HMDB0035294 (Ganoderic acid Mk)

3D MOL for HMDB0035294 (Ganoderic acid Mk)

3D SDF for HMDB0035294 (Ganoderic acid Mk)

3D-SDF for HMDB0035294 (Ganoderic acid Mk)

PDB for HMDB0035294 (Ganoderic acid Mk)

3D PDB for HMDB0035294 (Ganoderic acid Mk)

SMILES for HMDB0035294 (Ganoderic acid Mk)

INCHI for HMDB0035294 (Ganoderic acid Mk)

Structure for HMDB0035294 (Ganoderic acid Mk)

3D Structure for HMDB0035294 (Ganoderic acid Mk)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra