Structure database (LMSD)

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LM IDLMFA13020001
Common Name-
Systematic Name25-O-(2''-β-D-glucopyranosyl-β-D-glucopyranosyl)-25-hydroxy-11E-eicosenoic
acid
Synonyms-
Exact Mass
650.3877 (neutral)    Calculate m/z:
FormulaC32H58O13
CategoryFatty Acyls [FA]
Main ClassFatty acyl glycosides [FA13]
Sub ClassSophorolipids [FA1302]
PubChem Compound ID (CID)42607366
InChIKeyZGTLVQXUJGZUAO-FYSTUILYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C32H58O13/c1-21(17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-24(35)36)42-
32-30(28(40)26(38)23(20-34)44-32)45-31-29(41)27(39)25(37)22(19-33)43-31/h3,5,21-
23,25-34,37-41H,2,4,6-20H2,1H3,(H,35,36)/b5-3+/t21?,22?,23?,25-,26-,27?,28?,29+,
30+,31+,32-/m1/s1
SMILESO1C(CO)[C@@H](O)C([C@H](O[C@H]2[C@H](C(O)[C@H](O)C(CO)O2)O)[C@@H]1OC(CCCCCC/C=C/
CCCCCCCCCC(O)=O)C)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings2Aromatic Rings0Rotatable Bonds23
 van der Waals
Molecular Volume
646.43Topological Polar
Surface Area
219.97Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
13
 logP5.23Molar
Refractivity
169.59