Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37249
Common Name:	2-Furoylglycine
Systematic Name:	2-(furan-2-ylformamido)acetic acid
RefMet Name:	2-Furoylglycine
Synonyms:	[PubChem Synonyms]
Exact Mass:	169.0375 (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:	C7H7NO4
InChIKey:	KSPQDMRTZZYQLM-UHFFFAOYSA-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:	N-acyl-alpha amino acids [C0002402]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(C(=O)NCC(=O)O)oc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21863
CHEBI ID:	613373
HMDB ID:	HMDB0000439
Chemspider ID:	20549
METLIN ID:	5428
BMRB ID:	bmse000615
NP-MRD ID(NMR):	NP0000165
Plant Metabolite Hub(Pmhub):	MS000002525

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