Metabolomics Structure Database

 
MW REGNO: 37037
Common Name:Carnosine
Systematic Name:(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid
RefMet Name:Carnosine
Synonyms: [PubChem Synonyms]
Exact Mass:
226.1066 (neutral)    Calculate m/z:
Formula:C9H14N4O3
InChIKey:CQOVPNPJLQNMDC-ZETCQYMHSA-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]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:NCCC(=O)N[C@@H](Cc1c[nH]c[n]1)C(O)=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:439224
CHEBI ID:15727
HMDB ID:HMDB0000033
KEGG ID:C00386
Chemspider ID:388363
METLIN ID:38
BMRB ID:bmse001002
MetaCyc ID:CARNOSINE
NP-MRD ID(NMR):NP0000687

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

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