Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1655
Common Name:	(S)-5-Amino-3-oxohexanoate
Systematic Name:	3-oxo-5S-amino-hexanoic acid
RefMet Name:	(S)-5-Amino-3-oxohexanoate
Synonyms:	(5S)-5-Amino-3-oxohexanoic acid [PubChem Synonyms]
Exact Mass:	145.0739 (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:	C6H11NO3
InChIKey:	FAASBXNEOGMQHS-BYPYZUCNSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Oxo fatty acids [FA0106]
SMILES:	C[C@@H](CC(=O)CC(=O)O)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440077
LIPID MAPS ID:	LMFA01060173
CHEBI ID:	27713
HMDB ID:	HMDB0012131
KEGG ID:	C03656
Chemspider ID:	389084
MetaCyc ID:	CPD-159
Plant Metabolite Hub(Pmhub):	MS000018022

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