Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62969
Common Name:	N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine
Systematic Name:	2-[2-({(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl}amino)-2-oxoethyl]-2-hydroxysuccinic acid
Synonyms:	N(2)-citryl-N(6)-acetyl-N(6)-hydroxylysine [PubChem Synonyms]
Exact Mass:	378.1274 (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:	C14H22N2O10
InChIKey:	HPOPJZNNZCIWFX-CUVJYRNJSA-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:	N-acyl-alpha amino acids [C0002402]
SMILES:	CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)O)(C(=O)O)O)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	56927962
CHEBI ID:	63801

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