MiMeDB: Showing metabocard for Isochromophilone IX (MMDBc0019521)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:35:16 UTC

Update Date

2025-10-07 16:06:58 UTC

Metabolite ID

MMDBc0019521

Metabolite Identification

Common Name

Isochromophilone IX

Description

Isochromophilone IX is a chlorinated azaphilone alkaloid, classified within the broader chemical class of isochromophilones. This compound was isolated from the fermentation products of ACD-5 in brown rice medium, alongside other related metabolites, through bioactivity-guided methods and mass spectrometry analysis (PMID:37206330 ). The chemical structure of isochromophilone IX features a complex arrangement of aromatic rings and halogen substituents, which contribute to its unique properties and potential bioactivities. In terms of biological pathways, isochromophilone IX may be involved in various metabolic processes, particularly those related to secondary metabolite production in fungi and plants, although specific pathways remain to be fully elucidated. Its structural characteristics and biosynthetic origins suggest it could play roles in ecological interactions, such as defense mechanisms against pathogens or competitors, reflecting the diverse functions of secondary metabolites in nature.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111352D          

 37 38  0  0  1  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -8.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 15  2  1  1  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25  5  1  1  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 17  2  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 17  1  0  0  0  0
 25 33  1  6  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 12  1  0  0  0  0
 15 37  1  6  0  0  0
M  END


  Mrv1652305152111352D          

 37 38  0  0  1  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   -8.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -8.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -8.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -7.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 15  2  1  1  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25  5  1  1  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  1  0  0  0  0
 28 17  2  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 17  1  0  0  0  0
 25 33  1  6  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 12  1  0  0  0  0
 15 37  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019521

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(O)=O)\C(\C)=C(/[H])[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C25H30ClNO6/c1-6-15(2)12-16(3)9-10-18-13-19-20(14-27(18)11-7-8-21(29)30)23(31)25(5,33-17(4)28)24(32)22(19)26/h9-10,12-15H,6-8,11H2,1-5H3,(H,29,30)/b10-9+,16-12+/t15-,25+/m0/s1

> <INCHI_KEY>
SAMXBYLRDCRTCV-ZPVXUDNESA-N

> <FORMULA>
C25H30ClNO6

> <MOLECULAR_WEIGHT>
475.97

> <EXACT_MASS>
475.1761654

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.025764289397955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(7R)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butanoic acid

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.9713764383333316

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.134411804497587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.33554643840696

> <JCHEM_POLAR_SURFACE_AREA>
100.98

> <JCHEM_REFRACTIVITY>
130.55099999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(7R)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic 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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.055 -15.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.992 -13.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.539 -14.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      10.669  -9.240   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       6.549 -16.127   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.012 -13.500   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       9.336  -5.390   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.335  -4.620   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.669  -3.080   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   25                                                            
CONECT    6    1   15                                                       
CONECT    7    8   11                                                       
CONECT    8    7   21                                                       
CONECT    9   10   16   34                                                  
CONECT   10    9   18   35                                                  
CONECT   11    7   27                                                       
CONECT   12   15   16   36                                                  
CONECT   13   18   19                                                       
CONECT   14   20   27                                                       
CONECT   15    2    6   12   37                                             
CONECT   16    3    9   12                                                  
CONECT   17    4   28   33                                                  
CONECT   18   10   13   27                                                  
CONECT   19   13   20   22                                                  
CONECT   20   14   19   23                                                  
CONECT   21    8   29   30                                                  
CONECT   22   19   24   26                                                  
CONECT   23   20   25   31                                                  
CONECT   24   22   25   32                                                  
CONECT   25    5   23   24   33                                             
CONECT   26   22                                                            
CONECT   27   11   14   18                                                  
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   17   25                                                       
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   15                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₃₀ClNO₆

Average Mass

475.97

Monoisotopic Mass

475.1761654

IUPAC Name

4-[(7R)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butanoic acid

Traditional Name

4-[(7R)-7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCCC(O)=O)\C(\C)=C(/[H])[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C25H30ClNO6/c1-6-15(2)12-16(3)9-10-18-13-19-20(14-27(18)11-7-8-21(29)30)23(31)25(5,33-17(4)28)24(32)22(19)26/h9-10,12-15H,6-8,11H2,1-5H3,(H,29,30)/b10-9+,16-12+/t15-,25+/m0/s1

InChI Key

SAMXBYLRDCRTCV-ZPVXUDNESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
Isoquinolone
Tetrahydroisoquinoline
Amino fatty acid
Branched fatty acid
Dihydropyridine
Halogenated fatty acid
Heterocyclic fatty acid
Alpha-acyloxy ketone
Cyclohexenone
Fatty acyl
Dicarboxylic acid or derivatives
Vinylogous amide
Alpha-haloketone
Alpha-chloroketone
Amino acid
Carboxylic acid ester
Amino acid or derivatives
Cyclic ketone
Ketone
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Allylamine
Azacycle
Chloroalkene
Carboxylic acid
Haloalkene
Enamine
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.04	ALOGPS
logP	3.97	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	130.55 m³·mol⁻¹	ChemAxon
Polarizability	51.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Ascomycota	3	Human feces	Metabolic reconstruction; Microbial culture

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

C00053354

Chemspider ID

9256420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11081272

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

SAMXBYLRDCRTCV-HMSDUJDUSA-N

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 Isochromophilone IX (MMDBc0019521)

MOL for #<Metabolite:0x00007f8de8889d98>

3D MOL for #<Metabolite:0x00007f8de8889d98>

3D SDF for #<Metabolite:0x00007f8de8889d98>

3D-SDF for #<Metabolite:0x00007f8de8889d98>

PDB for #<Metabolite:0x00007f8de8889d98>

3D PDB for #<Metabolite:0x00007f8de8889d98>

SMILES for #<Metabolite:0x00007f8de8889d98>

INCHI for #<Metabolite:0x00007f8de8889d98>

Structure for #<Metabolite:0x00007f8de8889d98>

3D Structure for #<Metabolite:0x00007f8de8889d98>