Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	39104
Common Name:	1,4-beta-D-Glucan
Systematic Name:	(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol
RefMet Name:	1,4-beta-D-Glucan
Synonyms:	[PubChem Synonyms]
Exact Mass:	536.1589 (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:	C18H32O18
InChIKey:	LRQOQMWIEDQCHM-XCJASTIHSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Oligosaccharides
SMILES:	C([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@]1([C@H](CO)O[C@@H]([C@H]([C@@H]1O)O)O[C@]1([C@H](CO)O[C@@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	53477911
CHEBI ID:	167580
HMDB ID:	HMDB0006944
KEGG ID:	C00760

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