MiMeDB: Showing metabocard for F13459 (MMDBc0008985)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:38:22 UTC

Update Date

2025-10-07 16:05:32 UTC

Metabolite ID

MMDBc0008985

Metabolite Identification

Common Name

F13459

Description

F13459 is a novel metabolite belonging to the class of mycophenolic acid derivatives. It was isolated from the culture broth of a Penicillium species and has been characterized as a new inhibitor of the synthesis and trafficking of viral glycoproteins. The molecular formula of F13459 is C27H28O11, determined through high-resolution fast atom bombardment mass spectrometry (HRFAB-MS) and nuclear magnetic resonance (NMR) spectral analyses. Its structure is elucidated as 3,4-dihydro-3,4,6,8-tetrahydroxy-3-methyl-1H-2-benzopyran-1-one 4-O-mycophenolate, indicating it is an ester derivative of mycophenolic acid. F13459 exists in epimeric mixtures at C-3' and C-4', demonstrating relatively fast hemiacetal-ketone tautomerism and slow keto-enol tautomerism, respectively. In addition to its structural characteristics, F13459 has shown potential as an inhibitor of inosine 5'-monophosphate dehydrogenase, which is significant in the context of antiviral strategies. The compound's binding affinity and toxicity were evaluated alongside other metabolites, highlighting its relevance in medicinal chemistry and potential therapeutic applications (PMIDs: 11513038, 11513037, 35702575).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103382D          

 39 42  0  0  0  0            999 V2000
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    8.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    6.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    7.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    7.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    7.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 22  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 27  1  0  0  0  0
 35  4  1  0  0  0  0
 35 23  1  0  0  0  0
 36 11  1  0  0  0  0
 36 25  1  0  0  0  0
 37 19  1  0  0  0  0
 37 24  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39  5  1  0  0  0  0
M  END


  Mrv1652305152103382D          

 39 42  0  0  0  0            999 V2000
    0.6411    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    9.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    8.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    6.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    7.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    7.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    7.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  2  0  0  0  0
 22 15  2  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27  3  1  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 22  1  0  0  0  0
 32 25  2  0  0  0  0
 33 26  2  0  0  0  0
 34 27  1  0  0  0  0
 35  4  1  0  0  0  0
 35 23  1  0  0  0  0
 36 11  1  0  0  0  0
 36 25  1  0  0  0  0
 37 19  1  0  0  0  0
 37 24  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008985

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CC1=C(O)C2=C(COC2=O)C(C)=C1OC)=C(C)CCC(=O)OC1C2=C(C(O)=CC(O)=C2)C(=O)OC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O11/c1-12(5-7-15-22(31)21-17(11-36-25(21)32)13(2)23(15)35-4)6-8-19(30)37-24-16-9-14(28)10-18(29)20(16)26(33)38-27(24,3)34/h5,9-10,24,28-29,31,34H,6-8,11H2,1-4H3/b12-5+

> <INCHI_KEY>
HFLIGULWCMOSDN-LFYBBSHMSA-N

> <FORMULA>
C27H28O11

> <MOLECULAR_WEIGHT>
528.51

> <EXACT_MASS>
528.163161722

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.54859621051975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,8-trihydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
5.016391852333332

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.63297652843535

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.369676555007688

> <JCHEM_PKA_STRONGEST_BASIC>
-4.019817859455853

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
134.35509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,8-trihydroxy-3-methyl-1-oxo-4H-2-benzopyran-4-yl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

> <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       1.197  11.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.138  17.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.338  16.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.137  15.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137  13.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530  13.623   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.471  12.853   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864  12.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199  11.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.866  11.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.936  15.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  12.853   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.138  15.933   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.533  10.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.804  13.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199  12.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.472  15.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.866  12.853   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198  13.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.533  13.623   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.472  13.623   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.138  12.853   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.804  15.163   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.865  13.623   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.936  13.147   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.533  15.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.865  15.163   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.533   9.003   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.200  13.623   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.198  15.163   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.138  11.313   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.412  11.682   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.866  15.933   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.349  14.895   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.471  15.933   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.841  14.393   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.531  12.853   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.199  15.933   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      -1.471  14.393   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   27                                                            
CONECT    4   35                                                            
CONECT    5    7   12   39                                                  
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   19                                                       
CONECT    9   14   16                                                       
CONECT   10   14   18                                                       
CONECT   11   17   36                                                       
CONECT   12    1    5    6                                                  
CONECT   13    2   17   23                                                  
CONECT   14    9   10   28                                                  
CONECT   15    7   22   23                                                  
CONECT   16    9   20   24                                                  
CONECT   17   11   13   21                                                  
CONECT   18   10   20   29                                                  
CONECT   19    8   30   37                                                  
CONECT   20   16   18   26                                                  
CONECT   21   17   22   25                                                  
CONECT   22   15   21   31                                                  
CONECT   23   13   15   35                                                  
CONECT   24   16   27   37                                                  
CONECT   25   21   32   36                                                  
CONECT   26   20   33   38                                                  
CONECT   27    3   24   34   38                                             
CONECT   28   14                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   22                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35    4   23                                                       
CONECT   36   11   25                                                       
CONECT   37   19   24                                                       
CONECT   38   26   27                                                       
CONECT   39    5                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₂₈O₁₁

Average Mass

528.51

Monoisotopic Mass

528.163161722

IUPAC Name

3,6,8-trihydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate

Traditional Name

3,6,8-trihydroxy-3-methyl-1-oxo-4H-2-benzopyran-4-yl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

CAS Registry Number

Not Available

SMILES

[H]C(CC1=C(O)C2=C(COC2=O)C(C)=C1OC)=C(C)CCC(=O)OC1C2=C(C(O)=CC(O)=C2)C(=O)OC1(C)O

InChI Identifier

InChI=1S/C27H28O11/c1-12(5-7-15-22(31)21-17(11-36-25(21)32)13(2)23(15)35-4)6-8-19(30)37-24-16-9-14(28)10-18(29)20(16)26(33)38-27(24,3)34/h5,9-10,24,28-29,31,34H,6-8,11H2,1-4H3/b12-5+

InChI Key

HFLIGULWCMOSDN-LFYBBSHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Isobenzofuranone
Benzopyran
Isochromane
2-benzopyran
Phthalide
Isocoumaran
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Lactone
Hemiacetal
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxacycle
Polyol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.06	ALOGPS
logP	5.02	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.36 m³·mol⁻¹	ChemAxon
Polarizability	51.55 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

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

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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	1	Human feces	Metabolic reconstruction

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

Not Available

Chemspider ID

8294684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10119161

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 F13459 (MMDBc0008985)

MOL for #<Metabolite:0x00007f2a9136cbb8>

3D MOL for #<Metabolite:0x00007f2a9136cbb8>

3D SDF for #<Metabolite:0x00007f2a9136cbb8>

3D-SDF for #<Metabolite:0x00007f2a9136cbb8>

PDB for #<Metabolite:0x00007f2a9136cbb8>

3D PDB for #<Metabolite:0x00007f2a9136cbb8>

SMILES for #<Metabolite:0x00007f2a9136cbb8>

INCHI for #<Metabolite:0x00007f2a9136cbb8>

Structure for #<Metabolite:0x00007f2a9136cbb8>

3D Structure for #<Metabolite:0x00007f2a9136cbb8>