Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51270
Common Name:	N-formimidoylglycine
Systematic Name:	N-(iminomethyl)glycine;[(iminomethyl)amino]acetic acid
RefMet Name:	N-Formimidoylglycine
Synonyms:	Formiminoglycine; Glycine, N-(iminomethyl)- [PubChem Synonyms]
Exact Mass:	102.0429 (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:	C3H6N2O2
InChIKey:	LLKCTZRWBHOKFF-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:	Alpha amino acids and derivatives [C0000060]
SMILES:	C(C(=O)O)NC=N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	908
CHEBI ID:	18415
MetaCyc ID:	N-FORMIMINO-GLYCINE
Plant Metabolite Hub(Pmhub):	MS000017642

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	94.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.18 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	-0.45
Molar Refractivity:	24.91
Fraction sp3 Carbons:	0.33
sp3 Carbons:	1

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