8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1

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?,20u,21-,26?,27+/m1/s1/f/h29-30,33,37H

InChIKey: InChIKey=LYDBAPNRLUDIAS-PXGZBCJDDK
SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C(C(OC5OC4=C1)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Names:
    Aflatoxin B1exo-8,9-epoxide-GSH
    C11278
    68385-50-2
    8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1

Registries:
    PubChem CID 5460816
    PubChem ID 13455