Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50978
Common Name:	Bis-D-fructose 2',1:2,1'-dianhydride
Systematic Name:	(1S,2S,3R,5S,8R,9S,10S,11R)-3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol
RefMet Name:	Bis-D-fructose 2',1:2,1'-dianhydride
Synonyms:	Di-D-fructose 1,2'-2,1' dianhydride; Difructose anhydride I; bis-D-fructose 2',1:2,1'-dianhydride [PubChem Synonyms]
Exact Mass:	324.1056 (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:	C12H20O10
InChIKey:	DKOQIDXJOZQKIG-IYDDCBTQSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Disaccharides [C0001542]
SMILES:	C([C@@H]1[C@H]([C@@H]([C@@]2(CO[C@]3(CO2)[C@H]([C@@H]([C@@H](CO)O3)O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	11782294
CHEBI ID:	17618

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	266.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	166.58 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	10
logP:	-0.92
Molar Refractivity:	71.37
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