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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:44:23 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035725

Secondary Accession Numbers

HMDB35725

Metabolite Identification

Common Name

Ganoderic acid Mc

Description

Ganoderic acid Mc, also known as ganoderate MC, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Ganoderic acid Mc.

Structure

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


  Mrv0541 05061308412D          

 45 48  0  0  0  0            999 V2000
    0.0975    0.5021    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
    1.6520   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    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
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    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
    2.1245   -0.4595    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
   -0.4088   -0.1493    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
    0.8347   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    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
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    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
    2.8073    0.0035    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
   -1.2261   -0.0364    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
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    2.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    0.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 O   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
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 32 19  1  0  0  0  0
 33  6  1  0  0  0  0
 33  7  1  0  0  0  0
 33 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34  8  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35  9  1  0  0  0  0
 35 16  1  0  0  0  0
 35 25  1  0  0  0  0
 36 10  1  0  0  0  0
 36 29  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 23  2  0  0  0  0
 40 29  1  0  0  0  0
 41 32  2  0  0  0  0
 42 32  1  0  0  0  0
 43 21  1  0  0  0  0
 43 26  1  0  0  0  0
 44 22  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 30  1  0  0  0  0
M  END

HMDB0035725
     RDKit          3D
Ganoderic acid Mc
 99102  0  0  0  0  0  0  0  0999 V2000
    1.6919   -5.1196   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -4.1303   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -4.4225    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.8198   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.7668    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.2014    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.0427   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.1190    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.0539   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.8698    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    2.1573    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    1.6979    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    1.7230    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    2.4499    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    2.3534    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.1653   -0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2645   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2616    0.6113    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.6597    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.0908   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308412D          

 45 48  0  0  0  0            999 V2000
    0.0975    0.5021    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
    1.6520   -3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1435    0.5136    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
   -0.0979   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.0263    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
    2.1245   -0.4595    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
   -0.4088   -0.1493    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
    0.8347   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3314    0.3684    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
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    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
    2.8073    0.0035    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
   -1.2261   -0.0364    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
    0.3284   -3.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    2.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7996    0.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    0.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 O   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
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19 11  2  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 32 19  1  0  0  0  0
 33  6  1  0  0  0  0
 33  7  1  0  0  0  0
 33 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34  8  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35  9  1  0  0  0  0
 35 16  1  0  0  0  0
 35 25  1  0  0  0  0
 36 10  1  0  0  0  0
 36 29  1  0  0  0  0
 36 31  1  0  0  0  0
 36 35  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 23  2  0  0  0  0
 40 29  1  0  0  0  0
 41 32  2  0  0  0  0
 42 32  1  0  0  0  0
 43 21  1  0  0  0  0
 43 26  1  0  0  0  0
 44 22  1  0  0  0  0
 44 27  1  0  0  0  0
 45 23  1  0  0  0  0
 45 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035725

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

> <INCHI_KEY>
GHQBLEWBYHWXAC-YBFXNURJSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.8086

> <EXACT_MASS>
630.376783326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
71.49985924419127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.4513544199999995

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.616964667127245

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203710900106

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9663396546167586

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
168.3399

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035725
     RDKit          3D
Ganoderic acid Mc
 99102  0  0  0  0  0  0  0  0999 V2000
    1.6919   -5.1196   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -4.1303   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -4.4225    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.8198   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.7668    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.2014    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.0427   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.1190    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.0539   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.8698    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    2.1573    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    1.6979    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    1.7230    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    2.4499    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    2.3534    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.1653   -0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2645   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -0.6075    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.0563   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.6113    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.6597    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.0908   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.7470   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -1.9617    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -1.7407    1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.5944    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.5648   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.3690   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.4441   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.3707   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    0.5201   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159    1.0322    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    2.2940    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.3521    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    2.7164    2.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    3.9174    3.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069    1.7792    3.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2417   -1.5754    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -2.7172   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753   -4.0360   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9100   -2.6198   -1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    0.1144   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.7801   -1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    1.0166    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.5999    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -6.1371   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -5.0227   -1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -5.0413   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -2.2232    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -1.9430    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.7627    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -0.3576   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.6511   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    3.0878   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112    2.1699   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    2.8315    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    1.3062    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    3.2277    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.6302    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.3830   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    2.8744    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    2.6954    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727    1.2796    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.6339    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -0.1495    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.6179    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.0292   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.5765   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653   -0.4306   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -2.8200   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.3321   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.6554   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -3.0167    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -2.4748    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -2.5194    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.1560    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.0133   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    0.8829    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    2.1041   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    2.0615   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.9754   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -0.5768   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -0.2341   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    1.1997   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    0.3077    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604    3.7723    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0957    3.0010   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    4.2278    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    0.9357    3.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9347   -4.3866   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -4.0148    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -4.7767   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    1.8757   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.3813   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.6412   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.4383    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.8686    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.8000    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    2.5656    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 30 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 27 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 21  5  1  0
 42 22  1  0
 17  7  1  0
 45 20  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 37 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 45 99  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       0.182   0.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.084  -6.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.542   3.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.068   0.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.183  -1.705   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.343  -1.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.763  -0.279   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.558  -5.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.026   3.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.552   0.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.289  -0.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.613  -7.200   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.033   4.584   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.559   1.865   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.290   1.546   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.869   1.359   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.234  -1.284   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.978  -4.558   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   33                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10   36                                                            
CONECT   11   12   19                                                       
CONECT   12   11   26                                                       
CONECT   13   16   24                                                       
CONECT   14   15   30                                                       
CONECT   15   14   34                                                       
CONECT   16   13   35                                                       
CONECT   17   25   29                                                       
CONECT   18   27   28                                                       
CONECT   19    1   11   32                                                  
CONECT   20    2   25   26                                                  
CONECT   21    3   37   43                                                  
CONECT   22    4   38   44                                                  
CONECT   23    5   39   45                                                  
CONECT   24   13   31   34                                                  
CONECT   25   17   20   35                                                  
CONECT   26   12   20   43                                                  
CONECT   27   18   31   44                                                  
CONECT   28   18   33   34                                                  
CONECT   29   17   36   40                                                  
CONECT   30   14   33   45                                                  
CONECT   31   24   27   36                                                  
CONECT   32   19   41   42                                                  
CONECT   33    6    7   28   30                                             
CONECT   34    8   15   24   28                                             
CONECT   35    9   16   25   36                                             
CONECT   36   10   29   31   35                                             
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   29                                                            
CONECT   41   32                                                            
CONECT   42   32                                                            
CONECT   43   21   26                                                       
CONECT   44   22   27                                                       
CONECT   45   23   30                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0035725
HETATM    1  C1  UNL     1       1.692  -5.120  -1.222  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.612  -4.130  -0.130  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.275  -4.423   1.036  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.910  -2.820  -0.356  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.881  -1.767   0.569  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.237  -1.201   0.873  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.572  -0.043  -0.075  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.654   1.119   0.196  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.684   2.054  -0.989  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.048   1.870   1.451  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.497   2.157   1.526  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.321   1.698   0.369  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.677   1.723   0.784  1.00  0.00           O  
HETATM   14  C11 UNL     1       7.675   2.450   0.205  1.00  0.00           C  
HETATM   15  C12 UNL     1       9.044   2.353   0.774  1.00  0.00           C  
HETATM   16  O4  UNL     1       7.408   3.165  -0.775  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.022   0.264  -0.023  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.800  -0.608   0.936  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.690   0.056  -1.389  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.262   0.611   0.365  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.957  -0.660   0.214  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.388  -1.091  -0.332  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.186  -1.747  -1.686  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.133  -1.962   0.616  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.838  -1.741   1.941  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.589  -1.594   0.384  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.631  -0.565  -0.712  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.787   0.369  -0.457  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.811   1.444  -1.566  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.075  -0.371  -0.618  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.304   0.520  -0.313  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.316   1.032   1.035  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.430   2.294   1.353  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.565   3.352   0.325  1.00  0.00           C  
HETATM   35  C30 UNL     1      -6.428   2.716   2.777  1.00  0.00           C  
HETATM   36  O6  UNL     1      -6.537   3.917   3.049  1.00  0.00           O  
HETATM   37  O7  UNL     1      -6.307   1.779   3.768  1.00  0.00           O  
HETATM   38  O8  UNL     1      -5.242  -1.575   0.043  1.00  0.00           O  
HETATM   39  C31 UNL     1      -5.679  -2.717  -0.673  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.875  -4.036  -0.022  1.00  0.00           C  
HETATM   41  O9  UNL     1      -5.910  -2.620  -1.900  1.00  0.00           O  
HETATM   42  C33 UNL     1      -1.285   0.114  -0.593  1.00  0.00           C  
HETATM   43  C34 UNL     1      -0.831   0.780  -1.869  1.00  0.00           C  
HETATM   44  C35 UNL     1      -1.190   1.017   0.588  1.00  0.00           C  
HETATM   45  C36 UNL     1       0.170   1.600   0.730  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.668  -6.137  -0.754  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.796  -5.023  -1.893  1.00  0.00           H  
HETATM   48  H3  UNL     1       2.621  -5.041  -1.819  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.523  -2.223   1.517  1.00  0.00           H  
HETATM   50  H5  UNL     1       4.024  -1.943   0.799  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.269  -0.763   1.890  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.335  -0.358  -1.137  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.377   1.651  -1.786  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.987   3.088  -0.692  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.711   2.170  -1.502  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.489   2.831   1.432  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.662   1.306   2.332  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.738   3.228   1.700  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.905   1.630   2.440  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.276   2.383  -0.504  1.00  0.00           H  
HETATM   61  H16 UNL     1       9.046   2.874   1.751  1.00  0.00           H  
HETATM   62  H17 UNL     1       9.829   2.695   0.084  1.00  0.00           H  
HETATM   63  H18 UNL     1       9.273   1.280   1.001  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.364  -0.634   1.954  1.00  0.00           H  
HETATM   65  H20 UNL     1       6.806  -0.150   1.044  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.002  -1.618   0.522  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.693   1.029  -1.909  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.963  -0.576  -1.978  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.665  -0.431  -1.313  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.505  -2.820  -1.590  1.00  0.00           H  
HETATM   71  H26 UNL     1      -0.858  -1.332  -2.472  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.837  -1.655  -2.068  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.967  -3.017   0.316  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.217  -2.475   2.489  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.101  -2.519   0.143  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.046  -1.156   1.292  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.720  -1.013  -1.700  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.677   0.883   0.488  1.00  0.00           H  
HETATM   79  H34 UNL     1      -2.949   2.104  -1.522  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.699   2.061  -1.367  1.00  0.00           H  
HETATM   81  H36 UNL     1      -3.841   0.975  -2.572  1.00  0.00           H  
HETATM   82  H37 UNL     1      -5.246  -0.577  -1.730  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.156  -0.234  -0.383  1.00  0.00           H  
HETATM   84  H39 UNL     1      -6.471   1.200  -1.132  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.222   0.308   1.856  1.00  0.00           H  
HETATM   86  H41 UNL     1      -5.560   3.772   0.036  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.096   3.001  -0.564  1.00  0.00           H  
HETATM   88  H43 UNL     1      -7.118   4.228   0.741  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.826   0.936   3.877  1.00  0.00           H  
HETATM   90  H45 UNL     1      -6.935  -4.387  -0.087  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.515  -4.015   1.027  1.00  0.00           H  
HETATM   92  H47 UNL     1      -5.285  -4.777  -0.625  1.00  0.00           H  
HETATM   93  H48 UNL     1      -0.627   1.876  -1.735  1.00  0.00           H  
HETATM   94  H49 UNL     1       0.186   0.381  -2.178  1.00  0.00           H  
HETATM   95  H50 UNL     1      -1.489   0.641  -2.723  1.00  0.00           H  
HETATM   96  H51 UNL     1      -1.431   0.438   1.508  1.00  0.00           H  
HETATM   97  H52 UNL     1      -1.908   1.869   0.584  1.00  0.00           H  
HETATM   98  H53 UNL     1       0.347   1.800   1.823  1.00  0.00           H  
HETATM   99  H54 UNL     1       0.322   2.566   0.217  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   21   49
CONECT    6    7   50   51
CONECT    7    8   17   52
CONECT    8    9   10   20
CONECT    9   53   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   17   60
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   61   62   63
CONECT   17   18   19
CONECT   18   64   65   66
CONECT   19   67   68   69
CONECT   20   21   21   45
CONECT   21   22
CONECT   22   23   24   42
CONECT   23   70   71   72
CONECT   24   25   26   73
CONECT   25   74
CONECT   26   27   75   76
CONECT   27   28   42   77
CONECT   28   29   30   78
CONECT   29   79   80   81
CONECT   30   31   38   82
CONECT   31   32   83   84
CONECT   32   33   33   85
CONECT   33   34   35
CONECT   34   86   87   88
CONECT   35   36   36   37
CONECT   37   89
CONECT   38   39
CONECT   39   40   41   41
CONECT   40   90   91   92
CONECT   42   43   44
CONECT   43   93   94   95
CONECT   44   45   96   97
CONECT   45   98   99
END

HMDB0035725
     RDKit          3D
Ganoderic acid Mc
 99102  0  0  0  0  0  0  0  0999 V2000
    1.6919   -5.1196   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -4.1303   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -4.4225    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.8198   -0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -1.7668    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -1.2014    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.0427   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.1190    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.0539   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.8698    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    2.1573    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    1.6979    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    1.7230    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    2.4499    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    2.3534    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.1653   -0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2645   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -0.6075    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901    0.0563   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.6113    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.6597    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877   -1.0908   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -1.7470   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -1.9617    0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -1.7407    1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.5944    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.5648   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.3690   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.4441   -1.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.3707   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3040    0.5201   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159    1.0322    1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    2.2940    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    3.3521    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282    2.7164    2.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5372    3.9174    3.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8753   -4.0360   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8307    0.7801   -1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    1.0166    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.5999    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678   -6.1371   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0244   -1.9430    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.7627    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -0.3576   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.6511   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    3.0878   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7377    3.2277    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.6302    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.3830   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0462    2.8744    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    2.6954    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2727    1.2796    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.6339    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -0.1495    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.6179    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.0292   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.5765   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653   -0.4306   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -2.8200   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.3321   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.6554   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -3.0167    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -2.4748    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -2.5194    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.1560    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -1.0133   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765    0.8829    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    2.1041   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    2.0615   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.9754   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -0.5768   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -0.2341   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4708    1.1997   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2219    0.3077    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604    3.7723    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0957    3.0010   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    4.2278    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8257    0.9357    3.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9347   -4.3866   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -4.0148    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -4.7767   -0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    1.8757   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.3813   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.6412   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.4383    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    1.8686    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    1.8000    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    2.5656    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 45 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ganoderate MC	Generator
3a,7a,22-Triacetoxy-15a-hydroxylanosta-8,24E-dien-26-Oic acid	HMDB
(2E)-5-(Acetyloxy)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₆H₅₄O₉

Average Molecular Weight

630.8086

Monoisotopic Molecular Weight

630.376783326

IUPAC Name

(2E)-5-(acetyloxy)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-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=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O

InChI Identifier

InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+

InChI Key

GHQBLEWBYHWXAC-YBFXNURJSA-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
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
15-hydroxysteroid
Hydroxysteroid
Steroid
Tetracarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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: HMDB0035725)

Source

Endogenous

Endogenous (HMDB: HMDB0035725)

Plant

Plant (HMDB: HMDB0035725)

Animal

Animal (HMDB: HMDB0035725)

Exogenous

Food

Food (HMDB: HMDB0035725)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035725)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035725)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035725)

Lipid metabolism pathway (HMDB: HMDB0035725)

Cellular process

Cell signaling (HMDB: HMDB0035725)

Biochemical process

Lipid transport (HMDB: HMDB0035725)

Role

Biological role

Energy source (HMDB: HMDB0035725)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035725)

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	0.0011 g/L	ALOGPS
logP	5.37	ALOGPS
logP	4.45	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168.34 m³·mol⁻¹	ChemAxon
Polarizability	71.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	244.409	31661259
DarkChem	[M-H]-	233.764	31661259
DeepCCS	[M-2H]-	272.756	30932474
DeepCCS	[M+Na]+	247.16	30932474
AllCCS	[M+H]+	244.5	32859911
AllCCS	[M+H-H2O]+	243.6	32859911
AllCCS	[M+NH4]+	245.2	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	239.9	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	249.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mc	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O	5052.9	Standard polar	33892256
Ganoderic acid Mc	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O	3731.4	Standard non polar	33892256
Ganoderic acid Mc	CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O	4202.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ganoderic acid Mc,1TMS,isomer #1	CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C)OC(C)=O)C1(C)CC2	4081.8	Semi standard non polar	33892256
Ganoderic acid Mc,1TMS,isomer #2	CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)C(C/C=C(\C)C(=O)O)OC(C)=O)C1(C)CC2	4160.0	Semi standard non polar	33892256
Ganoderic acid Mc,2TMS,isomer #1	CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C)CC(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C)OC(C)=O)C1(C)CC2	4001.0	Semi standard non polar	33892256
Ganoderic acid Mc,1TBDMS,isomer #1	CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC(C)=O)C1(C)CC2	4337.0	Semi standard non polar	33892256
Ganoderic acid Mc,1TBDMS,isomer #2	CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)C(C/C=C(\C)C(=O)O)OC(C)=O)C1(C)CC2	4410.6	Semi standard non polar	33892256
Ganoderic acid Mc,2TBDMS,isomer #1	CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC(C)=O)C1(C)CC2	4486.9	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 Mc GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1000392000-41b664de4ae4e94dbc40	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ganoderic acid Mc GC-MS ("Ganoderic acid Mc,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 Mc 10V, Positive-QTOF	splash10-0239-0000093000-faf633c373eb8384c573	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 20V, Positive-QTOF	splash10-0fmi-0000090000-4188beed2cdf305f9e49	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 40V, Positive-QTOF	splash10-004l-0000090000-6069d5ce31ebe0ea10be	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 10V, Negative-QTOF	splash10-00n0-1000094000-bafa4bcbc7b7eaf8a78e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 20V, Negative-QTOF	splash10-0170-1000091000-29c4b4fa0cf65f00db76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 40V, Negative-QTOF	splash10-0006-2000090000-d19bde05eb1f8d974f7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 10V, Negative-QTOF	splash10-0a4i-9000032000-b83596a714428cf0d083	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 20V, Negative-QTOF	splash10-0a4i-9000010000-cca499c7751ede056762	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 40V, Negative-QTOF	splash10-0a4l-9300000000-595686cade459560a801	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 10V, Positive-QTOF	splash10-0h9r-0101192000-9340d1ebe228e5a3e5bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 20V, Positive-QTOF	splash10-004i-1301491000-87310a0277478d8d8671	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganoderic acid Mc 40V, Positive-QTOF	splash10-03di-4902400000-54592293b8721f95ce8a	2021-09-24	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

FDB014452

KNApSAcK ID

Not Available

Chemspider ID

74886430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751855

PDB ID

Not Available

ChEBI ID

189933

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 Mc (HMDB0035725)

MOL for HMDB0035725 (Ganoderic acid Mc)

3D MOL for HMDB0035725 (Ganoderic acid Mc)

3D SDF for HMDB0035725 (Ganoderic acid Mc)

3D-SDF for HMDB0035725 (Ganoderic acid Mc)

PDB for HMDB0035725 (Ganoderic acid Mc)

3D PDB for HMDB0035725 (Ganoderic acid Mc)

SMILES for HMDB0035725 (Ganoderic acid Mc)

INCHI for HMDB0035725 (Ganoderic acid Mc)

Structure for HMDB0035725 (Ganoderic acid Mc)

3D Structure for HMDB0035725 (Ganoderic acid Mc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra