RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136214
RefMet name	N-Acetylornithine
Systematic name	(2S)-5-amino-2-acetamidopentanoic acid
Synonyms	PubChem Synonyms
Exact mass	174.100443 (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	C7H14N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38303 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey	JRLGPAXAGHMNOL-LURJTMIESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)N[C@@H](CCCN)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-Acetylornithine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting N-Acetylornithine
External Links
Pubchem CID	439232
ChEBI ID	16543
KEGG ID	C00437
HMDB ID	HMDB0003357
Chemspider ID	388369
MetaCyc ID	N-ALPHA-ACETYLORNITHINE
Spectral data for N-Acetylornithine 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 N-Acetylornithine

Rxn ID	KEGG Reaction	Enzyme
R00669	N-Acetylornithine + H2O <=> Acetate + L-Ornithine	N2-Acetyl-L-ornithine amidohydrolase
R02282	N-Acetylornithine + L-Glutamate <=> L-Ornithine + N-Acetyl-L-glutamate	N2-Acetyl-L-ornithine:L-glutamate N-acetyltransferase

Table of KEGG human pathways containing N-Acetylornithine

Pathway ID	Human Pathway	# of reactions
hsa00220	Arginine biosynthesis	1
hsa01100	Metabolic pathways	1
hsa01210	2-Oxocarboxylic acid metabolism	1
hsa01230	Biosynthesis of amino acids	1