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CHEBI:53106 - aflatoxin B1 8,9-dihydrodiol

ChEBI IDCHEBI:53106
ChEBI Nameaflatoxin B1 8,9-dihydrodiol
Stars
ASCII Nameaflatoxin B1 8,9-dihydrodiol
DefinitionAn aflatoxin B1 compound formed via enzymic epoxidation of aflatoxin B1 followed by non-enzymic hydrolysis.
Last Modified15 September 2009
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC17H14O8
Net Charge0
Average Mass346.291
Monoisotopic Mass346.06887
SMILES[H][C@@]12Oc3cc(OC)c4c5c(c(=O)oc4c3[C@]1([H])C(O)C(O)O2)C(=O)CC5
InChIInChI=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
InChIKeyJRZBEIPOZPNWID-MIOCFURKSA-N
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Beilstein:8513204Beilstein
CAS:75084-29-6ChemIDplus
Citations