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CHEBI:2504 - aflatoxin B1

ChEBI IDCHEBI:2504
ChEBI Nameaflatoxin B1
Stars
ASCII Nameaflatoxin B1
DefinitionAn aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11.
Last Modified23 October 2015
DownloadsMolfile
FormulaC17H12O6
Net Charge0
Average Mass312.277
Monoisotopic Mass312.06339
SMILES[H][C@]12OC=C[C@@]1([H])c1c(cc(OC)c3c4c(c(=O)oc13)C(=O)CC4)O2
InChIInChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1
InChIKeyOQIQSTLJSLGHID-WNWIJWBNSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
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 B1 (CHEBI:2504) has role carcinogenic agent (CHEBI:50903)
aflatoxin B1 (CHEBI:2504) has role human metabolite (CHEBI:77746)
aflatoxin B1 (CHEBI:2504) is a aflatoxin (CHEBI:22271)
aflatoxin B1 (CHEBI:2504) is a aromatic ether (CHEBI:35618)
aflatoxin B1 (CHEBI:2504) is a aromatic ketone (CHEBI:76224)
Incoming Relation(s)
aflatoxin B1 endo-8,9-oxide (CHEBI:78586) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin B1 8,9-dihydrodiol (CHEBI:53106) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin B1 triol (CHEBI:53108) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin M1 (CHEBI:78576) has functional parent aflatoxin B1 (CHEBI:2504)
aflatoxin Q1 (CHEBI:78582) has functional parent aflatoxin B1 (CHEBI:2504)
IUPAC Name 
(6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
Synonyms  Source
2,3,6aalpha,9aalpha-Tetrahydro-4-methoxycyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1,11-dioneChemIDplus
Aflatoxin B1KEGG COMPOUND
UniProt Name  Source
aflatoxin B1UniProt
Manual XrefsDatabases
C00000546KNApSAcK
C06800KEGG COMPOUND
Registry NumbersSources
CAS:1162-65-8KEGG COMPOUND
CAS:1162-65-8ChemIDplus