CHEBI:2505 - 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1

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ChEBI Name 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
ChEBI ID CHEBI:2505
ChEBI ASCII Name 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
Definition A member of the class of aflatoxins that is 8,9-dihydro-9-hydroxyaflatoxin B1 having an S-glutathionyl moiety attached at position 8.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H29N3O13S
Net Charge 0
Average Mass 635.59758
Monoisotopic Mass 635.142
InChI InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10-,11-,20+,21+,26-,27-/m0/s1
InChIKey LYDBAPNRLUDIAS-GPQHGYBDSA-N
SMILES [H][C@]12O[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)[C@@]1([H])c1c(O2)cc(OC)c2c3CCC(=O)c3c(=O)oc12
Roles Classification
Biological Role(s): xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound.
mycotoxin
Poisonous substance produced by fungi.
(via aflatoxin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 (CHEBI:2505) has role xenobiotic metabolite (CHEBI:76206)
8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 (CHEBI:2505) is a aflatoxin (CHEBI:22271)
8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 (CHEBI:2505) is a aromatic ether (CHEBI:35618)
8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 (CHEBI:2505) is a glutathione conjugate (CHEBI:24335)
8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 (CHEBI:2505) is a organic sulfide (CHEBI:16385)
IUPAC Name
L-γ-glutamyl-S-{(6aS,8S,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-8-yl}-L-cysteinylglycine
Synonyms Sources
8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1 KEGG COMPOUND
Afb(1)-gsh ChemIDplus
Afb1-gsh conjugate ChemIDplus
aflatoxin B1 exo-8,9-epoxide‒GSH ChEBI
Aflatoxin B1exo-8,9-epoxide-GSH KEGG COMPOUND
Database Links Databases
C11278 KEGG COMPOUND
HMDB60431 HMDB
LMPK10000005 LIPID MAPS
View more database links
Registry Numbers Types Sources
68385-50-2 CAS Registry Number KEGG COMPOUND
68385-50-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
3933841 PubMed citation Europe PMC
6411367 PubMed citation Europe PMC
Last Modified
30 January 2015