Structure database (LMSD)

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LM IDLMFA13010046
Common Name2-O-(β-D-galactopyranosyl-(1->6)-β-D-galactopyranosyl) 2S-hydroxynonanoic
acid
Systematic Name2-O-(β-D-galactopyranosyl-(1->6)-β-D-galactopyranosyl) 2S-hydroxynonanoic
acid
Synonyms-
Exact Mass
498.2312 (neutral)    Calculate m/z:
FormulaC21H38O13
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassFatty acyl glycosides of mono- and disaccharides [FA1301]
PubChem CID56936280
InChIKeyMMMJHIANFCEHGC-VKIHGLMJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H38O13/c1-2-3-4-5-6-7-10(19(29)30)32-21-18(28)16(26)14(24)12(34-21)9
-31-20-17(27)15(25)13(23)11(8-22)33-20/h10-18,20-28H,2-9H2,1H3,(H,29,30)/t10-,11
?,12?,13-,14-,15-,16-,17?,18?,20+,21+/m0/s1
SMILES[C@H]1(O)C(CO)O[C@@H](OCC2[C@H](O)[C@H](O)C(O)[C@H](O[C@@H](CCCCCCC)C(=O)O)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 Atoms34Rings2Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
458.77Topological Polar
Surface Area
219.97Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP1.16Molar
Refractivity
118.90