MiMeDB: Showing metabocard for Lumpidin (MMDBc0003340)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:25:21 UTC

Update Date

2025-10-07 16:04:43 UTC

Metabolite ID

MMDBc0003340

Metabolite Identification

Common Name

Lumpidin

Description

Lumpidin is a diketopiperazine alkaloid metabolite described in biomedical literature. It has been identified as a major compound isolated from Penicillium nordicum, suggesting that lumpidin-producing isolates may represent a distinct group of ochratoxin A-producing Penicillium species (PMID:11600070 ). The compound has been linked to various metabolic pathways, as evidenced by its association with other metabolites such as ochratoxins A and B, citrinin, and verrucines (PMID:11472940 ). Furthermore, studies indicate that P. chrysogenum produces secalonic acid D and F and/or metabolites related to lumpidin (PMID:22679592 ). Notably, lumpidin has been recognized as a novel biomarker for certain ochratoxin A-producing Penicillium species, underscoring its potential significance in mycotoxin research and food safety (PMID:11600070 ). The incorporation of phenylalanine into lumpidin metabolites by P. nordicum isolates may also elucidate the relatively lower levels of ochratoxins produced by these strains compared to others (PMID:11472940 ). Overall, lumpidin represents an important compound in the study of fungal metabolites and their implications in health and safety.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123252D          

 38 43  0  0  1  0            999 V2000
    2.0458    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    7.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    8.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    7.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    5.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8134    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    2.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9150    6.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3807    4.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3184    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    3.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    6.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    5.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    4.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    7.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    4.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    1.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    4.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 14  1  6  0  0  0
 19 15  1  6  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 26 15  1  6  0  0  0
 26 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  2  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 26 34  1  1  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 21 37  1  6  0  0  0
 25 38  1  6  0  0  0
M  END


  Mrv1652305142123252D          

 38 43  0  0  1  0            999 V2000
    2.0458    8.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    7.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    7.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4253    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    8.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    7.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    5.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8134    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    2.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9150    6.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3807    4.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3184    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    3.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    2.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    6.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530    5.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    4.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    7.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    4.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    1.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    4.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  2  0  0  0  0
 18 14  1  6  0  0  0
 19 15  1  6  0  0  0
 20 11  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 26 15  1  6  0  0  0
 26 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 18  1  0  0  0  0
 27 23  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  2  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 25  1  0  0  0  0
 30 20  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 26 34  1  1  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 21 37  1  6  0  0  0
 25 38  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003340

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCCN1[C@@]1([H])N(C2=O)C2=CC=CC=C2[C@]1(O)C[C@]1([H])N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O4/c31-22-18(14-16-8-2-1-3-9-16)27-23(32)19(28-22)15-26(34)17-10-4-5-11-20(17)30-24(33)21-12-6-7-13-29(21)25(26)30/h1-5,8-11,18-19,21,25,34H,6-7,12-15H2,(H,27,32)(H,28,31)/t18-,19-,21-,25-,26+/m0/s1

> <INCHI_KEY>
KIHWARSSTBXZDE-MYKUUNQBSA-N

> <FORMULA>
C26H28N4O4

> <MOLECULAR_WEIGHT>
460.534

> <EXACT_MASS>
460.211055398

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1925568639128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,9S,15S)-8-{[(2S,5S)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-8-hydroxy-1,10-diazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6-trien-16-one

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
-0.09164722967900663

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.1259930968783904

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8429370196886046

> <JCHEM_PKA_STRONGEST_BASIC>
5.614835659877017

> <JCHEM_POLAR_SURFACE_AREA>
108.96000000000002

> <JCHEM_REFRACTIVITY>
124.93349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,15S)-8-{[(2S,5S)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-8-hydroxy-1,10-diazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6-trien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       3.819  16.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.109  14.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.984  17.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.209   6.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.499   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.738   5.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.449   6.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.563  14.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.438  16.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.374   7.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.953   4.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.573   4.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.994   7.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.183  14.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.342   8.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.728  15.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.828   6.785   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.473  13.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.052  10.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.118   5.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.119   4.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.308  12.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.217  11.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.770   4.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.301   6.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.177   7.528   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.928  12.567   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       7.598  10.553   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      10.829   6.283   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       8.646   5.081   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       5.853  12.571   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.672  10.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.578   2.500   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.297   8.792   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       7.018  13.578   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.888   9.041   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.249   3.236   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.955   7.869   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    9                                                       
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6    7   12                                                       
CONECT    7    6   13                                                       
CONECT    8    2   16                                                       
CONECT    9    3   16                                                       
CONECT   10    4   17                                                       
CONECT   11    5   20                                                       
CONECT   12    6   21                                                       
CONECT   13    7   29                                                       
CONECT   14   16   18                                                       
CONECT   15   19   26                                                       
CONECT   16    8    9   14                                                  
CONECT   17   10   20   26                                                  
CONECT   18   14   22   27   35                                             
CONECT   19   15   23   28   36                                             
CONECT   20   11   17   30                                                  
CONECT   21   12   24   29   37                                             
CONECT   22   18   28   31                                                  
CONECT   23   19   27   32                                                  
CONECT   24   21   30   33                                                  
CONECT   25   26   29   30   38                                             
CONECT   26   15   17   25   34                                             
CONECT   27   18   23                                                       
CONECT   28   19   22                                                       
CONECT   29   13   21   25                                                  
CONECT   30   20   24   25                                                  
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   26                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   21                                                            
CONECT   38   25                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₈N₄O₄

Average Mass

460.534

Monoisotopic Mass

460.211055398

IUPAC Name

(8R,9S,15S)-8-{[(2S,5S)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-8-hydroxy-1,10-diazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6-trien-16-one

Traditional Name

(8R,9S,15S)-8-{[(2S,5S)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-8-hydroxy-1,10-diazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6-trien-16-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCCN1[C@@]1([H])N(C2=O)C2=CC=CC=C2[C@]1(O)C[C@]1([H])N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C26H28N4O4/c31-22-18(14-16-8-2-1-3-9-16)27-23(32)19(28-22)15-26(34)17-10-4-5-11-20(17)30-24(33)21-12-6-7-13-29(21)25(26)30/h1-5,8-11,18-19,21,25,34H,6-7,12-15H2,(H,27,32)(H,28,31)/t18-,19-,21-,25-,26+/m0/s1

InChI Key

KIHWARSSTBXZDE-MYKUUNQBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole or derivatives
Dioxopiperazine
2,5-dioxopiperazine
Monocyclic benzene moiety
1,4-diazinane
Imidazolidinone
Piperazine
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Imidazolidine
Lactam
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
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	0.089 g/L	ALOGPS
logP	1.51	ALOGPS
logP	-0.092	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-0.84	ChemAxon
pKa (Strongest Basic)	5.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.93 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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

78442492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101150158

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 ]

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