Structure database (LMSD)

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LM IDLMFA01140019
Common NameDihydrosterculic acid
Systematic Name9S,10R-methylene-octadecanoic acid
Synonymscis-9,10-methylene-octadecanoic acid
Exact Mass
296.2715 (neutral)    Calculate m/z:
FormulaC19H36O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID21677595
PlantFA ID10225
InChIKeyPDXZQLDUVAKMBQ-MSOLQXFVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H36O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h17-
18H,2-16H2,1H3,(H,20,21)/t17-,18+/m1/s1
SMILESC(CCCCCCC(=O)O)[C@@]1([H])C[C@@]1([H])CCCCCCCC
StatusActive
SpeciesLactobacillus plantarum
ReferencesLaura J. Stuart, James P. Buck, Amy E. Tremblay, and Peter H. Buist.
Configurational Analysis of Cyclopropyl Fatty Acids Isolated from Escherichia coli
Org. Lett.(2006), 8(1), 79-81.
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
339.84Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.19Molar
Refractivity
89.54