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 ZINC000004099043 Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H29N3O13S Net Charge 0 Average Mass 635.59758 Monoisotopic Mass 635.14211 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 Manual Xrefs Databases C11278 KEGG COMPOUND HMDB0060431 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 Last Modified 30 January 2015