Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49689
Common Name:	Ricinine
Systematic Name:	4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
RefMet Name:	Ricinine
Synonyms:	[PubChem Synonyms]
Exact Mass:	164.0586 (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:	C8H8N2O2
InChIKey:	PETSAYFQSGAEQY-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	3-pyridinecarbonitriles [C0003972]
ClassyFire direct parent:	3-pyridinecarbonitriles [C0003972]
Massbank MS spectra:	View MS spectra
SMILES:	Cn1ccc(c(C#N)c1=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10666
CHEBI ID:	18043
HMDB ID:	HMDB0042006
KEGG ID:	C01526
Chemspider ID:	10216
MetaCyc ID:	RICININE
EPA CompTox DB:	DTXCID50122903
Plant Metabolite Hub(Pmhub):	MS000001704

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	150.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.02 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	1.17
Molar Refractivity:	43.06
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

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