N-methylnicotinate (CHEBI:18123)

ChEBI > Main

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

Average Mass

137.13602

Monoisotopic Mass

137.04768

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 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. 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 )

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

Last Modified

13 November 2017