Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67490
Common Name:	Pyricarbate
Systematic Name:	[6-(methylcarbamoyloxymethyl)-2-pyridyl]methyl N-methylcarbamate
RefMet Name:	Pyricarbate
Synonyms:	pyridinol carbamate; Anginin; Anginine; Angioxine; Parmidine [PubChem Synonyms]
Exact Mass:	253.1063 (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:	C11H15N3O4
InChIKey:	YEKQSSHBERGOJK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridines and derivatives [C0000089]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CNC(=O)OCc1cccc(COC(=O)NC)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4990
CHEBI ID:	32075
HMDB ID:	HMDB0256959
KEGG ID:	C12842
EPA CompTox DB:	DTXCID3025708
Plant Metabolite Hub(Pmhub):	MS000023173

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	230.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	89.55 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	0.79
Molar Refractivity:	62.73
Fraction sp3 Carbons:	0.36
sp3 Carbons:	4

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