Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70650
Common Name:	(Ac)2-L-Lys-D-Ala
Systematic Name:	(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
RefMet Name:	(Ac)2-L-Lys-D-Ala
Synonyms:	C02487; (Ac)2-L-lysyl-D-alanine; AC1NUW94; (2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid [PubChem Synonyms]
Exact Mass:	301.1638 (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:	C13H23N3O5
InChIKey:	GREPICCJTJBJKO-KCJUWKMLSA-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:	Dipeptides [C0004830]
SMILES:	C[C@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5462243
KEGG ID:	C02487
Plant Metabolite Hub(Pmhub):	MS000017577

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