CHEBI:15781 - Nα,Nα,Nα-trimethyl-L-histidine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Nα,Nα,Nα-trimethyl-L-histidine
ChEBI ID CHEBI:15781
ChEBI ASCII Name N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:21909, CHEBI:7460, CHEBI:12673
Supplier Information
Download Molfile XML SDF
Formula C9H15N3O2
Net Charge 0
Average Mass 197.23442
Monoisotopic Mass 197.11643
InChI InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1
InChIKey GPPYTCRVKHULJH-QMMMGPOBSA-N
SMILES C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via L-alpha-amino acid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Nα,Nα,Nα-trimethyl-L-histidine (CHEBI:15781) is a Nα-methyl-L-histidines (CHEBI:21911)
Nα,Nα,Nα-trimethyl-L-histidine (CHEBI:15781) is a amino-acid betaine (CHEBI:22860)
Nα,Nα,Nα-trimethyl-L-histidine (CHEBI:15781) is conjugate base of Nα,Nα,Nα-trimethyl-L-histidinium(1+) (CHEBI:67049)
Incoming Nα-(L-γ-glutamyl)-hercynyl-L-cysteine sulfoxide(1−) (CHEBI:82703) has functional parent Nα,Nα,Nα-trimethyl-L-histidine (CHEBI:15781)
Nα-(L-γ-glutamyl)-hercynyl-L-selenocysteine(1−) (CHEBI:82704) has functional parent Nα,Nα,Nα-trimethyl-L-histidine (CHEBI:15781)
Nα,Nα,Nα-trimethyl-L-histidinium(1+) (CHEBI:67049) is conjugate acid of Nα,Nα,Nα-trimethyl-L-histidine (CHEBI:15781)
IUPAC Name
(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate
Synonyms Sources
(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt ChemIDplus
hercynine UniProt
Hercynine KEGG COMPOUND
Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine KEGG COMPOUND
Manual Xref Database
C05575 KEGG COMPOUND
View more database links
Registry Number Type Source
534-30-5 CAS Registry Number ChemIDplus
Last Modified
05 July 2017