Structure database (LMSD)

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LM IDLMFA01140001
Common NameLactobacillic acid
Systematic Name11R,12S-methylene-octadecanoic acid
SynonymsPhytomonic acid
Exact Mass
296.2715 (neutral)    Calculate m/z:
FormulaC19H36O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
LIPIDBANK IDDFA0263
PubChem CID656761
PlantFA ID10232
InChIKeyIJKRDVKGCQRKBI-ZWKOTPCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-
18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
SMILESOC(CCCCCCCCC[C@]1([H])C[C@]1([H])CCCCCC)=O
MS Spectra-     
StatusActive
SpeciesEscherichia coli B-ATCC 11303
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