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

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

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ChEBI ID	CHEBI:2505
ChEBI Name	8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B₁
Stars
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.
Last Modified	30 January 2015
Downloads	Molfile

Formula	C27H29N3O13S
Net Charge	0
Average Mass	635.604
Monoisotopic Mass	635.14211
SMILES	[H][C@@]12Oc3cc(OC)c4c5c(c(=O)oc4c3[C@]1([H])[C@@H](O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)O2)C(=O)CC5
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

Roles Classification

Biological Roles:

xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound.

mycotoxin Poisonous substance produced by fungi.

ChEBI Ontology

Outgoing Relation(s)
	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	Source
Aflatoxin B1exo-8,9-epoxide-GSH	KEGG COMPOUND
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

Manual Xrefs	Databases
C11278	KEGG COMPOUND
LMPK10000005	LIPID MAPS
HMDB0060431	HMDB

Registry Numbers	Sources
CAS:68385-50-2	KEGG COMPOUND
CAS:68385-50-2	ChemIDplus

Citations