Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52938
Common Name:	8,9-dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
Systematic Name:	L-gamma-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:	8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1; Afb(1)-gsh; Afb1-gsh conjugate; Aflatoxin B1exo-8,9-epoxide-GSH; aflatoxin B1 exo-8,9-epoxide-GSH [PubChem Synonyms]
Exact Mass:	635.1421 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H29N3O13S
InChIKey:	LYDBAPNRLUDIAS-GPQHGYBDSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Oligopeptides [C0004831]
SMILES:	COc1cc2c([C@@H]3[C@H]([C@@H](O[C@@H]3O2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)c2c1c1CCC(=O)c1c(=O)o2
Studies:	-

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PubChem CID:	5486953
CHEBI ID:	2505

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y