Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55886
Common Name:	Formetanate
Systematic Name:	3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate
Synonyms:	N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester [PubChem Synonyms]
Exact Mass:	221.1164 (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:	C11H15N3O2
InChIKey:	RMFNNCGOSPBBAD-MDWZMJQESA-N
ClassyFire superclass:	Benzenoids [C0002448]
Massbank MS spectra:	View MS spectra
SMILES:	CNC(=O)Oc1cccc(c1)/N=C/N(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31099
CHEBI ID:	38491
HMDB ID:	HMDB0252444
EPA CompTox DB:	DTXCID7021990
Plant Metabolite Hub(Pmhub):	MS000002295

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	212.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.93 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	1.63
Molar Refractivity:	63.36
Fraction sp3 Carbons:	0.27
sp3 Carbons:	3

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