RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0129894
RefMet name	Histidine
Systematic name	(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	155.069477 (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	C6H9N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37119 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey	HNDVDQJCIGZPNO-YFKPBYRVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(c1c[nH]cn1)[C@@H](C(=O)O)N 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 Histidine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Histidine
External Links
Pubchem CID	6274
ChEBI ID	15971
KEGG ID	C00135
HMDB ID	HMDB0000177
Chemspider ID	6038
MetaCyc ID	HIS
PhytoHub DB	PHUB002343
Spectral data for Histidine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Histidine

Rxn ID	KEGG Reaction	Enzyme
R01164	ATP + L-Histidine + beta-Alanine <=> ADP + Orthophosphate + Carnosine	L-histidine:beta-alanine ligase (ADP-forming)
R01166	Carnosine + H2O <=> beta-Alanine + L-Histidine	Nalpha-(beta-alanyl)-L-histidine hydrolase
R01167	L-Histidine <=> Histamine + CO2	L-histidine carboxy-lyase (histamine-forming)
R01168	L-Histidine <=> Urocanate + Ammonia	L-histidine ammonia-lyase (urocanate-forming)
R03655	ATP + L-Histidine + tRNA(His) <=> AMP + Diphosphate + L-Histidyl-tRNA(His)	L-Histidine:tRNA(His) ligase (AMP-forming)

Table of KEGG human pathways containing Histidine

Pathway ID	Human Pathway	# of reactions
hsa00340	Histidine metabolism	2
hsa00970	Aminoacyl-tRNA biosynthesis	1