RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161914
RefMet name	N(alpha),N(alpha),N(alpha)-Trimethyl-histidine
Systematic name	(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate
Synonyms	PubChem Synonyms
Exact mass	197.116427 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H15N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50258 (Download molfile/View MW Metabolite Database details)
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	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of N(alpha),N(alpha),N(alpha)-Trimethyl-histidine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting N(alpha),N(alpha),N(alpha)-Trimethyl-histidine
External Links
Pubchem CID	5459798
ChEBI ID	15781
KEGG ID	C05575
MetaCyc ID	NALPHANALPHANALPHA-TRIMETHYL-L-H
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)