CHEBI:18123 - N-methylnicotinate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-methylnicotinate
ChEBI ID CHEBI:18123
ChEBI ASCII Name N-methylnicotinate
Definition An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:12522, CHEBI:7320, CHEBI:19067
Supplier Information
Download Molfile XML SDF
Formula C7H7NO2
Net Charge 0
Average Mass 137.13602
Monoisotopic Mass 137.048
InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N
SMILES C[n+]1cccc(c1)C([O-])=O
Metabolite of Species Details
Citropsis articulata (IPNI:771824-1) Found in root (BTO:0001188). Previous component: root bark; Methanol extract of dried, powdered root bark. See: PubMed
Roles Classification
Biological Role(s): food component
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.
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 N-methylnicotinic acid (CHEBI:50521) is conjugate acid of N-methylnicotinate (CHEBI:18123)
IUPAC Name
1-methylpyridinium-3-carboxylate
Synonyms Sources
1-Methyl-3-pyridiniumcarboxylate HMDB
1-methylnicotinate ChEBI
1-Methylpyridinio-3-carboxylate KEGG COMPOUND
3-Carboxy-1-methylpyridinium hydroxide inner salt HMDB
Betain nicotinate HMDB
Betaine nicotinate KEGG COMPOUND
Caffearin KEGG COMPOUND
Caffearine HMDB
Coffearin HMDB
Gynesine KEGG COMPOUND
N'-Methylnicotinate HMDB
N-methyl-nicotinate MetaCyc
N-Methylnicotinate KEGG COMPOUND
N-methylnicotinate UniProt
Nicotinic acid N-methylbetaine HMDB
Trigenelline KEGG COMPOUND
Trigonellin HMDB
Trigonelline KEGG COMPOUND
Database Links Databases
C00001555 KNApSAcK
C01004 KEGG COMPOUND
HMDB0000875 HMDB
METHYLNICOTINATE MetaCyc
View more database links
Registry Numbers Types Sources
3905114 Beilstein Registry Number ChemIDplus
3905114 Reaxys Registry Number Reaxys
535-83-1 CAS Registry Number KEGG COMPOUND
535-83-1 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
13128691 PubMed citation Europe PMC
17190852 PubMed citation Europe PMC
185134 PubMed citation Europe PMC
22242555 PubMed citation Europe PMC
22312719 PubMed citation Europe PMC
22393699 PubMed citation Europe PMC
22559314 PubMed citation Europe PMC
24047691 PubMed citation Europe PMC
Last Modified
13 November 2017