MiMeDB: Showing metabocard for Aflatoxin M1 (MMDBc0048871)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:12:30 UTC

Update Date

2024-04-30 20:37:39 UTC

Metabolite ID

MMDBc0048871

Metabolite Identification

Common Name

Aflatoxin M1

Description

Aflatoxin M1 is found in milk and milk products. Minor mycotoxin of Aspergillus flavus, also found in the milk of cows and sheep fed toxic meal. Metab. of Aflatoxin B1 JHZ87-P [CCD].Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus, most notably Aspergillus flavus and Aspergillus parasiticus. Aflatoxins are toxic and among the most carcinogenic substances known. Aflatoxin M1 is a metabolite of aflatoxin B1 in humans and animals. (Wikipedia)

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200122D          

 36 40  0  0  1  0            999 V2000
    2.4734    2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    1.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0048    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    2.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -1.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652304302200122D          

 36 40  0  0  1  0            999 V2000
    2.4734    2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    1.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0048    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    1.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    0.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    0.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.1846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    2.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -0.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -1.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0048871

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]12C([H])=C([H])OC1([H])OC1=C2C2=C(C3=C(C(=O)C([H])([H])C3([H])[H])C(=O)O2)C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16?,17-/m1/s1

> <INCHI_KEY>
MJBWDEQAUQTVKK-ZYMOGRSISA-N

> <FORMULA>
C17H12O7

> <MOLECULAR_WEIGHT>
328.276

> <EXACT_MASS>
328.058302726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.91220030232612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.9292005210000001

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.78919879223179

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.424946112265848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362528487221817

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
79.67300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0       4.617   4.892   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       5.682   3.779   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.746   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.476   4.023   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       7.510   5.563   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       8.991   3.748   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.104   4.813   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0       9.198   2.222   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.811   1.554   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       8.875   0.441   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0       7.082   0.197   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.566   0.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.359   1.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.934   2.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.716   1.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.291   2.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.083   3.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.432   4.023   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.101   5.410   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.161   2.667   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -2.606   3.200   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.411   1.767   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -0.097   1.554   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.050   0.345   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.373   0.087   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       2.301   4.691   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.094   6.217   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.727   4.107   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.923   0.113   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.705  -0.830   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.912  -2.356   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.386  -2.563   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.120  -3.882   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.438  -2.148   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       4.348  -0.471   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.556  -1.997   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9   13                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   16   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   14                                                       
CONECT   29   15   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   29   12   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

Synonyms

Not Available

Molecular Formula

C₁₇H₁₂O₇

Average Mass

328.276

Monoisotopic Mass

328.058302726

IUPAC Name

(3R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

Traditional Name

(3R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

CAS Registry Number

6795-23-9

SMILES

[H]O[C@@]12C([H])=C([H])OC1([H])OC1=C2C2=C(C3=C(C(=O)C([H])([H])C3([H])[H])C(=O)O2)C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16?,17-/m1/s1

InChI Key

MJBWDEQAUQTVKK-ZYMOGRSISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Difurocoumarocyclopentenones

Alternative Parents

Substituents

Difurocoumarocyclopentenone
Benzopyran
1-benzopyran
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Tertiary alcohol
Dihydrofuran
Heteroaromatic compound
Lactone
Ketone
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.99 g/L	ALOGPS
logP	1.21	ALOGPS
logP	0.93	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.67 m³·mol⁻¹	ChemAxon
Polarizability	30.91 Å³	ChemAxon
Number of Rings	5	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_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Cytoplasm
Extracellular

Biospecimen Locations

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0010478	Aflatoxin B1	Aflatoxin M1	cytochrome P450, family 1, subfamily A, polypeptide 2		VMH; KEGG	30371894
MMDBr0010479	Aflatoxin M1	Aflatoxin-M1-8,9-Epoxide	cytochrome P450, family 1, subfamily A, polypeptide 1		VMH; KEGG	30371894

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	2	Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

29786851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146159493

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Aflatoxin M1 (MMDBc0048871)

MOL for #<Metabolite:0x00007fece182a958>

3D MOL for #<Metabolite:0x00007fece182a958>

3D SDF for #<Metabolite:0x00007fece182a958>

3D-SDF for #<Metabolite:0x00007fece182a958>

PDB for #<Metabolite:0x00007fece182a958>

3D PDB for #<Metabolite:0x00007fece182a958>

SMILES for #<Metabolite:0x00007fece182a958>

INCHI for #<Metabolite:0x00007fece182a958>

Structure for #<Metabolite:0x00007fece182a958>

3D Structure for #<Metabolite:0x00007fece182a958>