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CHEBI:18123 - N-methylnicotinate

ChEBI IDCHEBI:18123
ChEBI NameN-methylnicotinate
Stars
ASCII NameN-methylnicotinate
DefinitionAn iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group.
Secondary ChEBI IDsCHEBI:7320, CHEBI:12522, CHEBI:19067
Last Modified13 November 2017
DownloadsMolfile
FormulaC7H7NO2
Net Charge0
Average Mass137.138
Monoisotopic Mass137.04768
SMILESC[n+]1cccc(C(=O)[O-])c1
InChIInChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKeyWWNNZCOKKKDOPX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Citropsis articulata (IPNI:771824-1) root (BTO:0001188) PubMed (21985060) Previous component: root bark; Methanol extract of dried, powdered root bark.
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
food component  A physiological role played by any substance that is distributed in foodstuffs. It includes materials derived from plants or animals, such as vitamins or minerals, as well as environmental contaminants.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
N-methylnicotinate (CHEBI:18123) has functional parent nicotinate (CHEBI:32544)
N-methylnicotinate (CHEBI:18123) has role food component (CHEBI:78295)
N-methylnicotinate (CHEBI:18123) has role human urinary metabolite (CHEBI:84087)
N-methylnicotinate (CHEBI:18123) has role plant metabolite (CHEBI:76924)
N-methylnicotinate (CHEBI:18123) is a alkaloid (CHEBI:22315)
N-methylnicotinate (CHEBI:18123) is a iminium betaine (CHEBI:35285)
N-methylnicotinate (CHEBI:18123) is conjugate base of N-methylnicotinic acid (CHEBI:50521)
Incoming Relation(s)
N-methylnicotinic acid (CHEBI:50521) is conjugate acid of N-methylnicotinate (CHEBI:18123)
IUPAC Name 
1-methylpyridinium-3-carboxylate
Synonyms  Source
N-MethylnicotinateKEGG COMPOUND
TrigonellineKEGG COMPOUND
TrigenellineKEGG COMPOUND
Betaine nicotinateKEGG COMPOUND
CaffearinKEGG COMPOUND
GynesineKEGG COMPOUND
UniProt Name  Source
N-methylnicotinateUniProt
Manual XrefsDatabases
C01004KEGG COMPOUND
HMDB0000875HMDB
METHYLNICOTINATEMetaCyc
C00001555KNApSAcK
Registry NumbersSources
Beilstein:3905114Beilstein
Reaxys:3905114Reaxys
CAS:535-83-1KEGG COMPOUND
CAS:535-83-1ChemIDplus
Citations