Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37403
Common Name:	Homocarnosine
Systematic Name:	(2S)-2-(4-aminobutanamido)-3-(1H-imidazol-4-yl)propanoic acid
RefMet Name:	Homocarnosine
Synonyms:	[PubChem Synonyms]
Exact Mass:	240.1222 (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:	C10H16N4O3
InChIKey:	CCLQKVKJOGVQLU-QMMMGPOBSA-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:	C(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)CN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10243361
CHEBI ID:	491179
HMDB ID:	HMDB0000745
KEGG ID:	C00884
Chemspider ID:	8418848
METLIN ID:	270
MetaCyc ID:	CPD-12185
NP-MRD ID(NMR):	NP0000182
Plant Metabolite Hub(Pmhub):	MS000009593

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