Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45436
Common Name:	Hydroxylated lecithin
Systematic Name:	(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid
RefMet Name:	Hydroxylated lecithin
Synonyms:	[PubChem Synonyms]
Exact Mass:	148.0484 (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:	C4H8N2O4
InChIKey:	ZBYVTTSIVDYQSO-REOHCLBHSA-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:	Asparagine and derivatives [C0004312]
SMILES:	C([C@@H](C(=O)O)N)C(=O)NO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	97663
CHEBI ID:	52794
HMDB ID:	HMDB0032332
KEGG ID:	C03124
Chemspider ID:	88149
MetaCyc ID:	CPD-11551
Plant Metabolite Hub(Pmhub):	MS000017806

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