Structure database (LMSD)

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LM IDLMFA13030007
Common Name3-O-(2-O-(2E-decenoyl)-α-L-rhamnopyranosyl-(1-2)-α-L-rhamnopyranosyl)-3-
hydroxydecanoic acid
Systematic Name3-O-(2-O-(2E-decenoyl)-α-L-rhamnopyranosyl-(1-2)-α-L-rhamnopyranosyl)-3-
hydroxydecanoic acid
Synonyms-
Exact Mass
802.5079 (neutral)    Calculate m/z:
FormulaC42H74O14
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassRhamnolipids [FA1303]
PubChem CID56936291
InChIKeyPTDAXISVTVRQGK-WIKPZRNTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C42H74O14/c1-6-9-12-15-16-19-22-25-33(45)55-39-37(49)35(47)29(5)52-42(3
9)56-40-38(50)36(48)28(4)51-41(40)54-31(24-21-18-14-11-8-3)27-34(46)53-30(26-32(
43)44)23-20-17-13-10-7-2/h22,25,28-31,35-42,47-50H,6-21,23-24,26-27H2,1-5H3,(H,4
3,44)/b25-22+/t28?,29?,30?,31?,35-,36-,37?,38?,39-,40-,41?,42?/m0/s1
SMILES[C@H]1(OC2OC(C)[C@H](O)C(O)[C@@H]2OC(/C=C/CCCCCCC)=O)C(O)[C@@H](O)C(C)OC1OC(CCCC
CCC)CC(=O)OC(CCCCCCC)CC(=O)O
MS Spectra-     
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 Atoms56Rings2Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
822.94Topological Polar
Surface Area
211.88Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
14
 logP9.45Molar
Refractivity
214.48