MiMeDB: Showing metabocard for Ganoderic acid F (MMDBc0028769)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 18:32:03 UTC

Update Date

2022-12-15 22:51:46 UTC

Metabolite ID

MMDBc0028769

Metabolite Identification

Common Name

Ganoderic acid F

Description

ganoderic acid F, also known as ganoderate F, 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 F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152120322D          

 46 49  0  0  1  0            999 V2000
   -0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    9.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9835    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    4.6797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6979    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2869    5.9492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6657    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    4.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    7.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    4.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  1  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  6  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  6  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  6  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  8  1  1  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 27 41  1  6  0  0  0
 15 42  1  6  0  0  0
 43 16  1  0  0  0  0
 19 44  1  1  0  0  0
 21 45  1  1  0  0  0
 27 46  1  1  0  0  0
M  END


  Mrv1652305152120322D          

 46 49  0  0  1  0            999 V2000
   -0.5889    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628    4.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    9.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    6.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    6.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570    7.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9835    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    4.6797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6979    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2869    5.9492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6657    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    4.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910    7.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    4.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  1  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  6  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  6  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  6  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  8  1  1  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 22  2  0  0  0  0
 37 23  2  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 27 41  1  6  0  0  0
 15 42  1  6  0  0  0
 43 16  1  0  0  0  0
 19 44  1  1  0  0  0
 21 45  1  1  0  0  0
 27 46  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028769

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC(=O)C[C@@]([H])(C)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)[C@@]([H])(OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,27-,30+,31+,32+/m1/s1

> <INCHI_KEY>
BWCNWXLKMWWVBT-AIMUVTGPSA-N

> <FORMULA>
C32H42O9

> <MOLECULAR_WEIGHT>
570.679

> <EXACT_MASS>
570.282882932

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.92596629882107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(2S,7R,11R,14R,15R,16S)-16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.156404265333331

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.851426133974506

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161463220354239

> <JCHEM_PKA_STRONGEST_BASIC>
-6.860820360062023

> <JCHEM_POLAR_SURFACE_AREA>
148.94999999999996

> <JCHEM_REFRACTIVITY>
147.77439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(2S,7R,11R,14R,15R,16S)-16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.099   6.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.569   8.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.531   8.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.351  16.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.234  17.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.579  11.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332   8.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.091  12.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.640  13.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.609  12.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.235   6.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.480   9.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.121  14.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.234   7.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.569   7.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.500   7.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.902   7.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.234   8.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090  13.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.627  14.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.164  15.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.004  11.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.566  12.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.072  11.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.548  10.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.518   9.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.903   6.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.657  15.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.103  13.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.011   9.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.536  11.105   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.976   6.071   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.902   8.735   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.416  14.034   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.194  16.507   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.910  12.351   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.055  10.145   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.236   7.195   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.903   4.885   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.994   7.856   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       0.234   5.655   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.235   7.965   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.607   8.036   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.597  13.394   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.024   9.000   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   22                                                       
CONECT   10    9   30                                                       
CONECT   11   15   18                                                       
CONECT   12   16   18                                                       
CONECT   13   19   23                                                       
CONECT   14   20   21                                                       
CONECT   15    1   11   19   42                                             
CONECT   16    2   12   28   43                                             
CONECT   17    3   33   41                                                  
CONECT   18   11   12   34                                                  
CONECT   19   13   15   31   44                                             
CONECT   20   14   24   35                                                  
CONECT   21   14   29   30   45                                             
CONECT   22    9   29   36                                                  
CONECT   23   13   32   37                                                  
CONECT   24   20   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   31   41   46                                             
CONECT   28   16   39   40                                                  
CONECT   29    4    5   21   22                                             
CONECT   30    6   10   21   25                                             
CONECT   31    7   19   27   32                                             
CONECT   32    8   23   24   31                                             
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   17   27                                                       
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   27                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

Synonyms

Value	Source
Ganoderate F	Generator

Molecular Formula

C₃₂H₄₂O₉

Average Mass

570.679

Monoisotopic Mass

570.282882932

IUPAC Name

(6R)-6-[(2S,7R,11R,14R,15R,16S)-16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

(6R)-6-[(2S,7R,11R,14R,15R,16S)-16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC(=O)C[C@@]([H])(C)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)[C@@]([H])(OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)C(O)=O

InChI Identifier

InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,27-,30+,31+,32+/m1/s1

InChI Key

BWCNWXLKMWWVBT-AIMUVTGPSA-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
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-oxosteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
14-alpha-methylsteroid
7-oxosteroid
3-oxo-5-alpha-steroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Keto acid
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	3.37	ALOGPS
logP	4.16	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.77 m³·mol⁻¹	ChemAxon
Polarizability	60.93 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

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	3	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00023825

Chemspider ID

10356961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23247895

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Ganoderic acid F (MMDBc0028769)

MOL for #<Metabolite:0x00007fdb25e7a740>

3D MOL for #<Metabolite:0x00007fdb25e7a740>

3D SDF for #<Metabolite:0x00007fdb25e7a740>

3D-SDF for #<Metabolite:0x00007fdb25e7a740>

PDB for #<Metabolite:0x00007fdb25e7a740>

3D PDB for #<Metabolite:0x00007fdb25e7a740>

SMILES for #<Metabolite:0x00007fdb25e7a740>

INCHI for #<Metabolite:0x00007fdb25e7a740>

Structure for #<Metabolite:0x00007fdb25e7a740>

3D Structure for #<Metabolite:0x00007fdb25e7a740>