Showing metabocard for Aflatoxin B1 dialcohol (BMDB0011672)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:39 UTC
Update Date2020-04-22 15:45:53 UTC
BMDB IDBMDB0011672
Secondary Accession Numbers
  • BMDB11672
Metabolite Identification
Common NameAflatoxin B1 dialcohol
DescriptionAflatoxin B1 dialcohol belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review a small amount of articles have been published on Aflatoxin B1 dialcohol.
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
AFB1 dialcoholHMDB
Chemical FormulaC18H18O6
Average Molecular Weight330.3319
Monoisotopic Molecular Weight330.110338308
IUPAC Name3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione
Traditional Name3-(1,2-dihydroxyethyl)-8-methoxy-5-oxatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadeca-1(9),2(6),7,10(14)-tetraene-13,15-dione
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(CO2)C(O)CO)C2=C1C1=C(C(=O)CC1)C(=O)C2
InChI Identifier
InChI=1S/C18H18O6/c1-23-14-5-15-17(10(7-24-15)13(22)6-19)9-4-12(21)18-8(16(9)14)2-3-11(18)20/h5,10,13,19,22H,2-4,6-7H2,1H3
InChI KeyQEIDPNWKOZPLQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Naphthalene
  • Coumaran
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Oxacycle
  • Ether
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.48ALOGPS
logP0.4ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.85ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.91 m³·mol⁻¹ChemAxon
Polarizability33.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0il1-3095000000-16ef5315b7ab6df146bcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-05di-3101900000-c0f3af13cd96b13d1015View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0039000000-d8a6984403c7ad8b5c01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ed-4094000000-5948fc0ff620c7856cc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o1-5190000000-a1f4683c20837362b917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0029000000-77d4b6f4f9f8a6b2e52fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02vj-1095000000-6762670b1cd34962f95aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-2090000000-194a078730ef606ab2dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0059000000-c32795aa45a9bcef9681View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-0059000000-5f5d5c2f0688199f5ad9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0095000000-087e1cea9acd8977b36aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0049000000-9a86ca58dcf438f3b2ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-0090000000-6f189f4bbe7fc2b09e64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fur-0091000000-9a41cedfbfb6cfb0672bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011672
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028361
KNApSAcK IDNot Available
Chemspider ID4476924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Hydroxyphenylpyruvic acid
METLIN IDNot Available
PubChem Compound53481022
PDB IDNot Available
ChEBI ID166555
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available