Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49857
Common Name:	N-benzyloxycarbonylglycine
Systematic Name:	2-(phenylmethoxycarbonylamino)ethanoic acid
RefMet Name:	N-Benzyloxycarbonylglycine
Synonyms:	2-(benzyloxycarbonylamino)acetic acid [PubChem Synonyms]
Exact Mass:	209.0688 (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:	C10H11NO4
InChIKey:	CJUMAFVKTCBCJK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyloxycarbonyls [C0001097]
ClassyFire direct parent:	Benzyloxycarbonyls [C0001097]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)COC(=O)NCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14349
KEGG ID:	C03710
Plant Metabolite Hub(Pmhub):	MS000008272

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