Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68386
Common Name:	n2,n6-bis(2,3-dihydroxybenzoyl)-l-lysine
Systematic Name:	(2S)-2,6-bis[(2,3-dihydroxybenzoyl)amino]hexanoic acid
RefMet Name:	N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine
Synonyms:	Azotochelin; AC1Q5QRS; AC1L4WM2; SureCN3441243; CHEMBL494132 [PubChem Synonyms]
Exact Mass:	418.1376 (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:	C20H22N2O8
InChIKey:	KQPFLOCEYZIIRD-ZDUSSCGKSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Hippuric acids [C0001318]
SMILES:	C(CCNC(=O)c1cccc(c1O)O)C[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	193592
CHEBI ID:	165185
KEGG ID:	C06446
Plant Metabolite Hub(Pmhub):	MS000019147

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