Structure database (LMSD)

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LM IDLMFA13020002
Common Namemethyl 13-sophorosyloxydocosanoate
Systematic Namemethyl 13-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]docosanoate
Synonyms-
Exact Mass
694.4503 (neutral)    Calculate m/z:
FormulaC35H66O13
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassSophorolipids [FA1302]
PubChem CID25058168
CHEBI ID51077
InChIKeyNKQRPULMZRZDJA-IPORWCFUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38
)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34
/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m
1/s1
SMILESC(C(CCCCCCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](
O)[C@H](O)[C@H]1O)CCCCCCCCCCC(=O)OC
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms48Rings2Aromatic Rings0Rotatable Bonds27
 van der Waals
Molecular Volume
700.97Topological Polar
Surface Area
208.97Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
13
 logP6.32Molar
Refractivity
183.30