Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37915
Common Name:	Aspartame
Systematic Name:	(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
RefMet Name:	Aspartame
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.1216 (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:	C14H18N2O5
InChIKey:	IAOZJIPTCAWIRG-QWRGUYRKSA-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:	Peptides [C0000348]
Massbank MS spectra:	View MS spectra
SMILES:	COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CC(O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134601
CHEBI ID:	2877
HMDB ID:	HMDB0001894
KEGG ID:	C11045
Chemspider ID:	118630
METLIN ID:	6377
MetaCyc ID:	CPD-5583
EPA CompTox DB:	DTXCID00209011
Plant Metabolite Hub(Pmhub):	MS000001961

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