RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157539
RefMet name	N,N'-Diacetylchitobiose
Systematic name	2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose
Synonyms	PubChem Synonyms
Exact mass	424.169313 (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	C16H28N2O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51812 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2, 1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
InChIKey	CDOJPCSDOXYJJF-CBTAGEKQSA-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[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)NC(=O)C)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,N'-Diacetylchitobiose 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,N'-Diacetylchitobiose
External Links
Pubchem CID	439544
ChEBI ID	28681
KEGG ID	C01674
HMDB ID	HMDB0062702
MetaCyc ID	CHITOBIOSE
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,N'-Diacetylchitobiose

Rxn ID	KEGG Reaction	Enzyme
R00022	Chitobiose + H2O <=> 2 N-Acetyl-D-glucosamine	chitobiose N-acetylglucosaminohydrolase
R02334	Chitin + H2O <=> Chitobiose + Chitin	[1,4-(N-Acetyl-beta-D-glucosaminyl)]n glycanohydrolase

Table of KEGG human pathways containing N,N'-Diacetylchitobiose

Pathway ID	Human Pathway	# of reactions
hsa00520	Amino sugar and nucleotide sugar metabolism	2