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Showing NP-Card for Aflatoxin B2a (NP0337439)

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Record Information
Version2.0
Created at2024-09-11 10:52:16 UTC
Updated at2024-09-11 10:52:16 UTC
NP-MRD IDNP0337439
Secondary Accession NumbersNone
Natural Product Identification
Common NameAflatoxin B2a
Description Aflatoxin B2a was first documented in 2016 (PMID: 27467853). Based on a literature review a small amount of articles have been published on Aflatoxin B2a (PMID: 36668890).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337439 (Aflatoxin B2a)


  Mrv2104 05262313242D          

 24 28  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
    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
    1.1714    3.7075    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
    0.5753    4.2778    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
    2.1942    1.8051    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
    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
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  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  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
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3D MOL for NP0337439 (Aflatoxin B2a)

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3D SDF for NP0337439 (Aflatoxin B2a)

  Mrv2104 05262313242D          

 24 28  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
    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
    1.1714    3.7075    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
    0.5753    4.2778    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
    2.1942    1.8051    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
    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
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  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  7  1  0  0  0  0
 18  8  2  0  0  0  0
 19 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3

> <INCHI_KEY>
PFQSKXVNBUHPIW-UHFFFAOYNA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.13795924224503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.9794764503333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59330236200534

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.379199314617159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.945138208181573

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
79.6323

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337439 (Aflatoxin B2a)
Download
PDB for NP0337439 (Aflatoxin B2a)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         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       6.829   2.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.887   5.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.431   5.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.609   7.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.254   3.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.611   3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.187   6.921   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   5.753   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       1.074   7.985   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.083   9.389   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.472   2.343   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       1.979   5.395   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.451   7.279   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    7   11                                                       
CONECT    5    9   10                                                       
CONECT    6    2   12   13                                                  
CONECT    7    4   14   17                                                  
CONECT    8    3   12   18                                                  
CONECT    9    5   13   21                                                  
CONECT   10    5   14   22                                                  
CONECT   11    4   19   23                                                  
CONECT   12    6    8   16                                                  
CONECT   13    6    9   15                                                  
CONECT   14    7   10   15                                                  
CONECT   15   13   14   24                                                  
CONECT   16   12   20   24                                                  
CONECT   17    7   22   23                                                  
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20   16                                                            
CONECT   21    1    9                                                       
CONECT   22   10   17                                                       
CONECT   23   11   17                                                       
CONECT   24   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

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3D PDB for NP0337439 (Aflatoxin B2a)
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SMILES for NP0337439 (Aflatoxin B2a)
COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2
Download
INCHI for NP0337439 (Aflatoxin B2a)
InChI=1/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H14O7
Average Mass330.2920 Da
Monoisotopic Mass330.07395 Da
IUPAC Name5-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione
Traditional Name5-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2
InChI Identifier
InChI=1/C17H14O7/c1-21-9-5-10-14(7-4-11(19)23-17(7)22-10)15-13(9)6-2-3-8(18)12(6)16(20)24-15/h5,7,11,17,19H,2-4H2,1H3
InChI KeyPFQSKXVNBUHPIW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.98ChemAxon
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.63 m³·mol⁻¹ChemAxon
Polarizability32.14 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Simoes L, Fernandes N, Teixeira J, Abrunhosa L, Dias DR: Brazilian Table Olives: A Source of Lactic Acid Bacteria with Antimycotoxigenic and Antifungal Activity. Toxins (Basel). 2023 Jan 13;15(1):71. doi: 10.3390/toxins15010071. [PubMed:36668890  ] 
  2. Rushing BR, Selim MI: Effect of dietary acids on the formation of aflatoxin B2a as a means to detoxify aflatoxin B1. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2016  Sep;33(9):1456-67. doi: 10.1080/19440049.2016.1217065. Epub 2016 Aug 16. [PubMed:27467853  ]