Structure database (LMSD)

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LM IDLMFA13010042
Common NameEthyl 3-O-β-D-glucopyranosyl-butanoate
Systematic NameEthyl 3-O-β-D-glucopyranosyl-butanoate
Synonyms-
Exact Mass
294.1315 (neutral)    Calculate m/z:
FormulaC12H22O8
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID56936276
InChIKeyHEBPYQNXDMDRKR-DSVRHLDHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-
13,15-17H,3-5H2,1-2H3/t6?,7?,9-,10?,11?,12-/m1/s1
SMILES[C@H]1(O)C(O)C(O)[C@H](OC(CC(=O)OCC)C)OC1CO
StatusActive
ReferencesAstonishing diversity of natural surfactants:
1. Glycosides of fatty acids and alcohols
Valery M. Dembitsky, LIPIDS
Volume 39, Number 10, 933-953 (2004)
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
271.48Topological Polar
Surface Area
127.75Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP0.43Molar
Refractivity
69.62