Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68215
Common Name:	(Ac)2-L-lysyl-D-alanyl-D-alanine
Systematic Name:	(2R)-2-[[(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]propanoic acid
RefMet Name:	(Ac)2-L-Lysyl-D-alanyl-D-alanine
Synonyms:	AC1L48UX; CHEMBL353896; (Ac)2-L-Lys-D-Ala-D-Ala; (Ac)2-L-lysyl-D-alanyl-D-alanine [PubChem Synonyms]
Exact Mass:	372.2009 (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:	C16H28N4O6
InChIKey:	VIHGYLJIMMKSBR-BREBYQMCSA-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:	C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	152678
CHEBI ID:	270
KEGG ID:	C03326
Plant Metabolite Hub(Pmhub):	MS000017896

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