Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	65006
Common Name:	N-acetylcarnosine
Systematic Name:	(2S)-2-{[3-(acetylamino)propanoyl]amino}-3-(1H-imidazol-5-yl)propanoic acid;N-acetyl-beta-alanyl-L-histidine
RefMet Name:	N-Acetylcarnosine
Synonyms:	N-acetyl-L-carnosine [PubChem Synonyms]
Exact Mass:	268.1172 (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:	C11H16N4O4
InChIKey:	BKAYIFDRRZZKNF-VIFPVBQESA-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:	Hybrid peptides [C0002010]
SMILES:	CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9903482
CHEBI ID:	67249
HMDB ID:	HMDB0255058

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