Afb1-gsh conjugate

Molecular Formula: C27H29N3O13S


InChI: InChI=1/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/f/h29-30,33,37H

InChIKey: InChIKey=LYDBAPNRLUDIAS-GUTSQYGXDK
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])c3c(O2)cc(OC)c4C5=C(C(=O)CC5)C(=O)Oc34

Names:
    Afb(1)-gsh
    Afb1-gsh conjugate
    Aflatoxin B1exo-8,9-epoxide-GSH
    aflatoxin B1 exo-8,9-epoxide‒GSH
    8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
    8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1

Registries:
    PubChem CID 5486953
    ChEBI 2505
    Kegg C11278
    PubChem ID 11694136
    PubChem ID 13455