RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042984
RefMet name	N-Acetylglucosamine
Alternative name	N-Acetyl-D-glucosamine
Systematic name	2-acetamido-2-deoxy-D-glucopyranose
Synonyms	PubChem Synonyms
Exact mass	221.089939 (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	C8H15NO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67000 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
InChIKey	OVRNDRQMDRJTHS-RTRLPJTCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)OC1O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Amino sugars
Distribution of N-Acetylglucosamine 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-Acetylglucosamine
External Links
Pubchem CID	439174
ChEBI ID	506227
KEGG ID	C00140
HMDB ID	HMDB0000215
Spectral data for N-Acetylglucosamine standards
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-Acetylglucosamine

Rxn ID	KEGG Reaction	Enzyme
R00022	Chitobiose + H2O <=> 2 N-Acetyl-D-glucosamine	chitobiose N-acetylglucosaminohydrolase
R01201	ATP + N-Acetyl-D-glucosamine <=> ADP + N-Acetyl-D-glucosamine 6-phosphate	ATP:N-acetyl-D-glucosamine 6-phosphotransferase
R01206	Chitin + H2O <=> N-Acetyl-D-glucosamine + Chitin	[1,4-(N-Acetyl-beta-D-glucosaminyl)]n glycanohydrolase
R01207	N-Acetyl-D-glucosamine <=> N-Acetyl-D-mannosamine	N-acetyl-D-glucosamine 2-epimerase

Table of KEGG human pathways containing N-Acetylglucosamine

Pathway ID	Human Pathway	# of reactions
hsa00520	Amino sugar and nucleotide sugar metabolism	4