MiMeDB: Showing metabocard for Aflatoxin b2 (MMDBc0011065)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:02:20 UTC

Update Date

2024-04-30 19:34:27 UTC

Metabolite ID

MMDBc0011065

Metabolite Identification

Common Name

Aflatoxin b2

Description

Aflatoxin B2 is a metabolite of Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0035208
     RDKit          3D
Aflatoxin B2
 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.4013    3.2692   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.8656   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    1.3225    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.1161    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.5309    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    0.1564    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.6524    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -1.9751    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.7437    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -4.0152    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -2.1970   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.8363   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.0571    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4584   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -1.7537   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -2.7974   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -4.0454   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.2494    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.7240   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -0.1344   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    1.1492   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.0656    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    2.0797    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    3.5879   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.6641    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    3.6941   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    3.2006    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2208    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0675   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -1.8023    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.8143   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.9568    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.8238   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.2389   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -0.1331   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.7079    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.1266    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13  3  1  0
 22 18  1  0
 23  5  1  0
 13  7  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
M  END


  Mrv0541 09061400492D          

 23 27  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011065

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3

> <INCHI_KEY>
WWSYXEZEXMQWHT-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.896329339061317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5724018579999992

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788992235535716

> <JCHEM_PKA_STRONGEST_BASIC>
-4.149809499814798

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
78.492

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aflatoxin B2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035208
     RDKit          3D
Aflatoxin B2
 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.4013    3.2692   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.8656   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    1.3225    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.1161    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.5309    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    0.1564    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.6524    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -1.9751    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.7437    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -4.0152    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -2.1970   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.8363   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.0571    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4584   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -1.7537   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -2.7974   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -4.0454   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.2494    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.7240   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -0.1344   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    1.1492   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.0656    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    2.0797    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    3.5879   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.6641    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    3.6941   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    3.2006    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2208    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0675   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -1.8023    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.8143   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.9568    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.8238   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.2389   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -0.1331   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.7079    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.1266    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13  3  1  0
 22 18  1  0
 23  5  1  0
 13  7  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0      10.897   2.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.274   4.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.339   5.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.702   7.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.187   6.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.829   2.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.887   5.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.431   5.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.609   7.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.254   3.285   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.611   3.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.094   6.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.462   4.811   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.818   5.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.244   5.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.876   7.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.367   4.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.278   8.582   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.083   9.389   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.472   2.343   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.979   5.395   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.096   3.370   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.451   7.280   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   21                                                       
CONECT    6   10   11                                                       
CONECT    7    2   12   13                                                  
CONECT    8    4   14   17                                                  
CONECT    9    3   12   18                                                  
CONECT   10    6   13   20                                                  
CONECT   11    6   14   22                                                  
CONECT   12    7    9   16                                                  
CONECT   13    7   10   15                                                  
CONECT   14    8   11   15                                                  
CONECT   15   13   14   23                                                  
CONECT   16   12   19   23                                                  
CONECT   17    8   21   22                                                  
CONECT   18    9                                                            
CONECT   19   16                                                            
CONECT   20    1   10                                                       
CONECT   21    5   17                                                       
CONECT   22   11   17                                                       
CONECT   23   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0035208
HETATM    1  C1  UNL     1      -2.401   3.269  -0.145  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.265   1.866  -0.138  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.003   1.323   0.028  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.106   2.116   0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.361   1.531   0.348  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.452   0.156   0.350  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.333  -0.652   0.193  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.454  -1.975   0.199  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.597  -2.744   0.051  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.461  -4.015   0.060  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.855  -2.197  -0.114  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.042  -0.836  -0.129  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.903  -0.057   0.031  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.442  -0.458  -0.315  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.212  -1.754  -0.265  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.168  -2.797  -0.296  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.323  -4.045  -0.453  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.865  -0.249   0.537  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.511  -0.724  -0.742  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.915  -0.134  -0.551  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.598   1.149  -0.143  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.564   1.066   0.771  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.612   2.080   0.521  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.455   3.588  -0.200  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.917   3.664   0.780  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.838   3.694  -1.020  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.006   3.201   0.179  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.826   0.221   0.501  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.650   0.068  -1.256  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.851  -1.802   0.636  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.891  -1.814  -1.154  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.005  -0.957   1.378  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.548  -1.824  -0.819  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.983  -0.239  -1.585  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.485  -0.133  -1.475  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.368  -0.708   0.274  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.934   1.127   1.825  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   27
CONECT    5    6    6   23
CONECT    6    7   18
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   14
CONECT   14   15   28   29
CONECT   15   16   30   31
CONECT   16   17   17
CONECT   18   19   22   32
CONECT   19   20   33   34
CONECT   20   21   35   36
CONECT   21   22
CONECT   22   23   37
END

HMDB0035208
     RDKit          3D
Aflatoxin B2
 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.4013    3.2692   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.8656   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    1.3225    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.1161    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    1.5309    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    0.1564    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -0.6524    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543   -1.9751    0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.7437    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -4.0152    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -2.1970   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.8363   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -0.0571    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4584   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116   -1.7537   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -2.7974   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -4.0454   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.2494    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.7240   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -0.1344   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977    1.1492   -0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.0656    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117    2.0797    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    3.5879   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.6641    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    3.6941   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    3.2006    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    0.2208    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0675   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8511   -1.8023    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.8143   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.9568    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.8238   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826   -0.2389   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4850   -0.1331   -1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -0.7079    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    1.1266    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13  3  1  0
 22 18  1  0
 23  5  1  0
 13  7  2  0
 16 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 18 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
M  END

Synonyms

Value	Source
Aflatoxin b2, (6ar-cis)-isomer	MeSH
Aflatoxin b2 alpha	HMDB
Dihydroafflatoxin b1	HMDB
Dihydroaflatoxin b1	HMDB
Dihydroaflatoxine b1	HMDB
Aflatoxin b2	MeSH

Molecular Formula

C₁₇H₁₄O₆

Average Mass

314.2895

Monoisotopic Mass

314.07903818

IUPAC Name

11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

Traditional Name

aflatoxin B2

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

InChI Identifier

InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3

InChI Key

WWSYXEZEXMQWHT-UHFFFAOYSA-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
Difurocoumarin
Benzopyran
1-benzopyran
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Lactone
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a secondary metabolite (CPD-10177 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.49 m³·mol⁻¹	ChemAxon
Polarizability	30.9 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-0039000000-610151efc4e68c6939eb	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-0039000000-610151efc4e68c6939eb	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0080-0190000000-cdd965c2769a1d578fba	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4l-0390000000-85aa7a411b52bfa748ac	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-306b14c6051334a7615d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-6117c5ee93218e1f3ee4	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0069000000-e8cfaba3e9fca310b5f8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0abi-0090000000-c1f0b82710fe7cf4a4fa	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4l-0390000000-47a96f38cc39db4215d8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0abi-0090000000-f0166b802bbb8d10da36	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0039000000-d446a0adf08fa67d4d10	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0094000000-7a6e82836edee1f981c1	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02t9-1490000000-29ed28bb149ea2411c26	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0039000000-baac6939881949076644	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1097000000-d8269f211e11ae5c68b8	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-2190000000-9ea1e85b37f388c7c5e5	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-7c7169b7540bc9455826	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0049000000-5b4008ed9ce6ec916cef	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0492000000-e1dbbfaed1432ac0341f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-2ba875095a8aafa31ef7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0019000000-519c5d1d27095e3ff42b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0091000000-6cb76c17d0d87928e540	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-4189000000-6bab374050b1044ec494	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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	6	Human feces	Metabolic reconstruction

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

External Links

HMDB ID

HMDB0035208

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23648

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
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 b2 (MMDBc0011065)

MOL for #<Metabolite:0x00007fecdc1bcad0>

3D MOL for #<Metabolite:0x00007fecdc1bcad0>

3D SDF for #<Metabolite:0x00007fecdc1bcad0>

3D-SDF for #<Metabolite:0x00007fecdc1bcad0>

PDB for #<Metabolite:0x00007fecdc1bcad0>

3D PDB for #<Metabolite:0x00007fecdc1bcad0>

SMILES for #<Metabolite:0x00007fecdc1bcad0>

INCHI for #<Metabolite:0x00007fecdc1bcad0>

Structure for #<Metabolite:0x00007fecdc1bcad0>

3D Structure for #<Metabolite:0x00007fecdc1bcad0>