Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49922
Common Name:	beta-gentiobiose
Systematic Name:	(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
RefMet Name:	beta-Gentiobiose
Synonyms:	(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol [PubChem Synonyms]
Exact Mass:	342.1162 (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:	C12H22O11
InChIKey:	DLRVVLDZNNYCBX-LIZSDCNHSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	O-glycosyl compounds [C0002207]
Massbank MS spectra:	View MS spectra
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](O)O2)O)O)O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441422
CHEBI ID:	71422
KEGG ID:	C08240
MetaCyc ID:	CPD-3605
NP-MRD ID(NMR):	NP0002696

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	288.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	193.67 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	11
logP:	-1.96
Molar Refractivity:	74.72
Fraction sp3 Carbons:	1.00
sp3 Carbons:	12

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