CHEBI:53106 - aflatoxin B1 8,9-dihydrodiol

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ChEBI Name aflatoxin B1 8,9-dihydrodiol
ChEBI ID CHEBI:53106
ChEBI ASCII Name aflatoxin B1 8,9-dihydrodiol
Definition An aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information ChemicalBook:CB8309112, eMolecules:477080, ZINC000000157526
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Formula C17H14O8
Net Charge 0
Average Mass 346.28830
Monoisotopic Mass 346.06887
InChI 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
InChIKey JRZBEIPOZPNWID-MIOCFURKSA-N
SMILES [H][C@]12OC(O)C(O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
Roles Classification
Biological Role(s): mycotoxin
Poisonous substance produced by fungi.
(via aflatoxin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing aflatoxin B1 8,9-dihydrodiol (CHEBI:53106) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin B1 8,9-dihydrodiol (CHEBI:53106) is a aflatoxin (CHEBI:22271)
IUPAC Name
(6aS,9aR)-8,9-dihydroxy-4-methoxy-2,3,6a,8,9,9a-hexahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
Registry Numbers Types Sources
75084-29-6 CAS Registry Number ChemIDplus
8513204 Beilstein Registry Number Beilstein
Citation Type Source
11409944 PubMed citation Europe PMC
Last Modified
15 September 2009