Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53541
Common Name:	(3S)-3-hydroxy-L-aspartic acid
Systematic Name:	(2S,3S)-2-amino-3-hydroxybutanedioic acid;(3S)-3-hydroxy-L-aspartic acid
RefMet Name:	3-Hydroxyaspartic acid
Synonyms:	DL-threo-beta-Hydroxyaspartic acid [PubChem Synonyms]
Exact Mass:	149.0324 (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:	C4H7NO5
InChIKey:	YYLQUHNPNCGKJQ-LWMBPPNESA-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:	Aspartic acid and derivatives [C0004317]
SMILES:	[C@H]([C@@H](C(=O)O)O)(C(=O)O)N
Studies:	Available studies (via RefMet name)

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PubChem CID:	443239
CHEBI ID:	10696
KEGG ID:	C11511

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