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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 01:20:16 UTC
Update Date2022-03-07 03:17:44 UTC
HMDB IDHMDB0060430
Secondary Accession Numbers
  • HMDB60430
Metabolite Identification
Common NameAflatoxin B1 diol
DescriptionAflatoxin B1 diol 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 B1 diol exists in all living organisms, ranging from bacteria to humans. Aflatoxin B1 diol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Aflatoxin B1 diol.
Structure
Data?1563866059
Synonyms
ValueSource
Aflatoxin b1-2,3-dihydrodiolKegg
2,3-Dihydro-2,3-dihydroxyaflatoxin b(1), 14C-labeledHMDB
Aflatoxin b1-2,3-diolHMDB
2,3-Dihydroxy-2,3-dihydroaflatoxin b1HMDB
2,3-Dihydro-2,3-dihydroxyaflatoxin b(1)HMDB
Chemical FormulaC17H14O8
Average Molecular Weight346.2883
Monoisotopic Molecular Weight346.068867424
IUPAC Name(3R,4R,5R,7S)-4,5-dihydroxy-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(3R,4R,5R,7S)-4,5-dihydroxy-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
CAS Registry NumberNot Available
SMILES
COC1=CC2=C([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2
InChI Identifier
InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1
InChI KeyJRZBEIPOZPNWID-KFZJALRRSA-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.
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
  • Secondary alcohol
  • Lactone
  • Ketone
  • Hemiacetal
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2299340
KEGG Compound IDC19588
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3035008
PDB IDNot Available
ChEBI ID82580
Food Biomarker OntologyNot Available
VMH IDM01295
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
Biotransformation enzyme that catalyzes the hydrolysis of arene and aliphatic epoxides to less reactive and more water soluble dihydrodiols by the trans addition of water.
Gene Name:
EPHX1
Uniprot ID:
P07099
Molecular weight:
52948.48
Reactions
2,3-Epoxyaflatoxin B1 + Water → Aflatoxin B1 dioldetails