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Showing Compound Aflatoxin B2 (FDB013855)

Record Information
Version1.0
Creation date2010-04-08 22:10:56 UTC
Update date2018-05-29 01:08:13 UTC
Primary IDFDB013855
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAflatoxin B2
DescriptionAflatoxin B2 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. Aflatoxin B2 is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Aflatoxin B2.
CAS Number7220-81-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Aflatoxin b2, (6ar-cis)-isomerMeSH
Aflatoxin b2 alphaHMDB
Dihydroafflatoxin b1HMDB
Dihydroaflatoxin b1HMDB
Dihydroaflatoxine b1HMDB
Aflatoxin b2MeSH
Aflatoxin B2db_source
Aflatoxin B2 alphabiospider
Dihydroafflatoxin B1biospider
Dihydroaflatoxin B1biospider
Dihydroaflatoxine B1biospider
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP1.63ALOGPS
logP1.57ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity78.49 m³·mol⁻¹ChemAxon
Polarizability30.9 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H14O6
IUPAC name11-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
InChI IdentifierInChI=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 KeyWWSYXEZEXMQWHT-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC2=C(C3CCOC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2
Average Molecular Weight314.2895
Monoisotopic Molecular Weight314.07903818
Classification
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentDifurocoumarocyclopentenones
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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Indirect biological role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.97%; H 4.49%; O 30.54%DFC
Melting PointMp 310° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]23D -492 (c, 0.1 in CHCl3)DFC
Spectroscopic UV Data363 (e 24000) (EtOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-03di-4189000000-6bab374050b1044ec4942014-09-20View Spectrum
GC-MSAflatoxin B2, non-derivatized, GC-MS Spectrumsplash10-03di-0039000000-610151efc4e68c6939ebSpectrum
GC-MSAflatoxin B2, non-derivatized, GC-MS Spectrumsplash10-03di-0039000000-610151efc4e68c6939ebSpectrum
Predicted GC-MSAflatoxin B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0080-0190000000-cdd965c2769a1d578fbaSpectrum
Predicted GC-MSAflatoxin B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAflatoxin B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0a4l-0390000000-85aa7a411b52bfa748ac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-306b14c6051334a7615d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-6117c5ee93218e1f3ee42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-0069000000-e8cfaba3e9fca310b5f82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0abi-0090000000-c1f0b82710fe7cf4a4fa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0a4l-0390000000-47a96f38cc39db4215d82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0abi-0090000000-f0166b802bbb8d10da362021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0039000000-d446a0adf08fa67d4d102015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0094000000-7a6e82836edee1f981c12015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-1490000000-29ed28bb149ea2411c262015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-baac69398819490766442015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1097000000-d8269f211e11ae5c68b82015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-2190000000-9ea1e85b37f388c7c5e52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-7c7169b7540bc94558262021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0049000000-5b4008ed9ce6ec916cef2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0492000000-e1dbbfaed1432ac0341f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-2ba875095a8aafa31ef72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0019000000-519c5d1d27095e3ff42b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0091000000-6cb76c17d0d87928e5402021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
ChemSpider ID22111
ChEMBL IDNot Available
KEGG Compound IDC16753
Pubchem Compound ID23648
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35208
CRC / DFC (Dictionary of Food Compounds) IDJHZ87-P:JHZ83-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023617
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference