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CHEBI:78586 - aflatoxin B1 endo-8,9-oxide

ChEBI IDCHEBI:78586
ChEBI Nameaflatoxin B1 endo-8,9-oxide
Stars
ASCII Nameaflatoxin B1 endo-8,9-oxide
DefinitionA member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1.
Last Modified11 August 2014
SubmitterBijay
DownloadsMolfile
FormulaC17H12O7
Net Charge0
Average Mass328.276
Monoisotopic Mass328.05830
SMILES[H][C@@]12Oc3cc(OC)c4c5c(c(=O)oc4c3[C@]1([H])[C@@H]1O[C@@H]1O2)C(=O)CC5
InChIInChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3/t12-,14+,16+,17-/m1/s1
InChIKeyKHBXRZGALJGBPA-NQZOLGFYSA-N
Roles Classification
Biological Roles:
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) has role xenobiotic metabolite (CHEBI:76206)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) is a aflatoxin (CHEBI:22271)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) is a aromatic ether (CHEBI:35618)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) is a aromatic ketone (CHEBI:76224)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) is a cyclic ketal (CHEBI:59779)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) is a epoxide (CHEBI:32955)
IUPAC Name 
(6aS,7aR,8aS,8bR)-4-methoxy-2,3,6a,7a,8a,8b-hexahydrocyclopenta[c]oxireno[4',5']furo[3',2':4,5]furo[2,3-h]chromene-1,10-dione
Synonyms  Source
AFNBOSUBMITTER
aflatoxin B1 endo-8,9-epoxideChEBI
Manual XrefsDatabases
C19595KEGG COMPOUND
Registry NumbersSources
Reaxys:6852034Reaxys
CAS:141899-13-0KEGG COMPOUND
CAS:141899-13-0ChemIDplus
Citations