Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37409
Common Name:	Glycogen
Systematic Name:	(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	Glycogen
Synonyms:	[PubChem Synonyms]
Exact Mass:	666.2219 (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:	C24H42O21
InChIKey:	BYSGBSNPRWKUQH-UJDJLXLFSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Oligosaccharides [C0000198]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439177
CHEBI ID:	28087
HMDB ID:	HMDB0000757
KEGG ID:	C00182
Chemspider ID:	388322
METLIN ID:	160
BMRB ID:	bmse000232
NP-MRD ID(NMR):	NP0000229
Plant Metabolite Hub(Pmhub):	MS000016813

Calculated physicochemical properties (?):

Heavy Atoms:	45
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	10
van der Waals Molecular volume:	558.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	356.11 Å2 molecule-1
Hydrogen Bond Donors:	14
Hydrogen Bond Acceptors:	21
logP:	-2.88
Molar Refractivity:	146.09
Fraction sp3 Carbons:	1.00
sp3 Carbons:	24

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