Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA13010044
Common Name3-O-(β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
Systematic Name3-O-(β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
Synonyms-
Exact Mass
512.2469 (neutral)    Calculate m/z:
FormulaC22H40O13
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID56936278
InChIKeyQAIPLYVRKVVKMO-IOBJMEIKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22
)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3/t11?,
12?,13?,15-,16-,17+,18+,19?,20?,21-,22-/m1/s1
SMILES[C@@H]1(O)C(CO)O[C@@H](OCC2[C@@H](O)[C@H](O)C(O)[C@H](OC(CC(=O)OCC)CCCCC)O2)C(O)
[C@H]1O
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 Atoms35Rings2Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
476.07Topological Polar
Surface Area
208.97Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP1.53Molar
Refractivity
123.77