Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68731
Common Name:	(2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid
Systematic Name:	(2S,4S)-4-amino-2-hydroxy-2-methyl-pentanedioic acid
RefMet Name:	(2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid
Synonyms:	AC1L9A4S; 4-Hydroxy-4-methylglutamate; (2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid [PubChem Synonyms]
Exact Mass:	177.0637 (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:	C6H11NO5
InChIKey:	ONTAOGAXMOTXQW-DZSWIPIPSA-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:	Alpha amino acids [C0002404]
SMILES:	C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440894
KEGG ID:	C06034
Plant Metabolite Hub(Pmhub):	MS000018978

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