Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38305
Common Name:	Chitin
Systematic Name:	N-[(2R,4S,5S)-5-({[(2R,4S,5S)-3-acetamido-5-({[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	683.3113 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C28H49N3O16
InChIKey:	DJHJJVWPFGHIPH-OODMECLYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	C-glycosyl compounds [C0002204]
SMILES:	CC(=O)NC1[C@H](COC[C@@H]2C(CO)O[C@H](C([C@H]2O)NC(=O)C)O)OC(CO)[C@@H](COC[C@H]2C([C@H]([C@@H](C(CO)O2)O)O)NC(=O)C)[C@@H]1O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21252321
CHEBI ID:	17029
HMDB ID:	HMDB0003362
KEGG ID:	C00461
Chemspider ID:	399508
METLIN ID:	6903
Plant Metabolite Hub(Pmhub):	MS000217865

Calculated physicochemical properties (?):

Heavy Atoms:	47
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	621.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	301.50 Å2 molecule-1
Hydrogen Bond Donors:	11
Hydrogen Bond Acceptors:	16
logP:	-0.84
Molar Refractivity:	165.00
Fraction sp3 Carbons:	0.89
sp3 Carbons:	25

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y