Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52482
Common Name:	N-formyl-L-aspartic acid
Systematic Name:	(2S)-2-(formylamino)butanedioic acid;N-formyl-L-aspartic acid
RefMet Name:	N-Formyl-aspartic acid
Synonyms:	N-formyl-L-aspartic acid [PubChem Synonyms]
Exact Mass:	161.0324 (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:	C5H7NO5
InChIKey:	MQUUQXIFCBBFDP-VKHMYHEASA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	Aspartic acid and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	C([C@@H](C(=O)O)NC=O)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:	88052
CHEBI ID:	48429
HMDB ID:	HMDB0060495
KEGG ID:	C01044
Plant Metabolite Hub(Pmhub):	MS000009574

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