Aflatoxin G2a (CHEM024482)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:43:45 UTC
Update Date2016-11-09 01:17:54 UTC
Accession NumberCHEM024482
Identification
Common NameAflatoxin G2a
ClassSmall Molecule
DescriptionMycotoxin production by Aspergillus flavus.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Aflatoxin g(sub 2a)HMDB
Chemical FormulaC17H14O8
Average Molecular Mass346.288 g/mol
Monoisotopic Mass346.069 g/mol
CAS Registry Number20421-10-7
IUPAC Name5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione
Traditional Name5-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹³,¹⁸]icosa-1(12),2(9),10,13(18)-tetraene-17,19-dione
SMILESCOC1=CC2=C(C3CC(O)OC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2
InChI IdentifierInChI=1S/C17H14O8/c1-21-8-5-9-12(7-4-10(18)24-17(7)23-9)14-11(8)6-2-3-22-15(19)13(6)16(20)25-14/h5,7,10,17-18H,2-4H2,1H3
InChI KeyPHYKMMVEUJESOM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentDifurocoumarolactones
Alternative Parents
Substituents
  • Difurocoumarolactone
  • Difurocoumarin
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Hemiacetal
  • Lactone
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.67 g/LALOGPS
logP0.85ALOGPS
logP0.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.52 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity80.9 m³·mol⁻¹ChemAxon
Polarizability32.83 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-0059000000-bfff9656241e296e6a2eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fe0-5029100000-50e4336d421393549cedSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-95c8c5488056e4c70596Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0049000000-f360c02202e4ab547688Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-5190000000-4d14d8701c906c25a90aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0039000000-cfcaca82444934754ddcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0059000000-4a6679491efb3018159dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap3-1090000000-6b9d32f746588c8cb92eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-24b80c82c41a998b9ea5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-190ba709a623db4467f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-0069000000-9e12aaca061dabc8ea81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-6e39b4599b81bef3a8eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6t-0039000000-a328754323f19f6fab44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02bo-1169000000-dcc9d0ecfded85962d5dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0030476
FooDB IDFDB002345
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID94821
ChEBI IDNot Available
PubChem Compound ID105095
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.