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CHEBI:78582 - aflatoxin Q1

ChEBI IDCHEBI:78582
ChEBI Nameaflatoxin Q1
Stars
ASCII Nameaflatoxin Q1
DefinitionA member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group.
Last Modified5 August 2014
SubmitterBijay
DownloadsMolfile
FormulaC17H12O7
Net Charge0
Average Mass328.276
Monoisotopic Mass328.05830
SMILES[H][C@]12OC=C[C@@]1([H])c1c(cc(OC)c3c4c(c(=O)oc13)C(=O)C[C@@H]4O)O2
InChIInChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6-,7-,17+/m0/s1
InChIKeyGYNOTJLCULOEIM-XKRJZGAWSA-N
Roles Classification
Biological Roles:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
aflatoxin Q1 (CHEBI:78582) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin Q1 (CHEBI:78582) has role carcinogenic agent (CHEBI:50903)
aflatoxin Q1 (CHEBI:78582) has role human xenobiotic metabolite (CHEBI:76967)
aflatoxin Q1 (CHEBI:78582) is a aflatoxin (CHEBI:22271)
aflatoxin Q1 (CHEBI:78582) is a aromatic ether (CHEBI:35618)
aflatoxin Q1 (CHEBI:78582) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
(3S,6aR,9aS)-3-hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
Synonym  Source
AFQ1SUBMITTER
Manual XrefsDatabases
C00023624KNApSAcK
C19585KEGG COMPOUND
HMDB0030753HMDB
Registry NumbersSources
Reaxys:8866397Reaxys
CAS:52819-96-2ChemIDplus
CAS:52819-96-2KEGG COMPOUND
Citations