Structure database (LMSD)

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LM IDLMFA01140048
Common NameKetochaulmoogric acid
Systematic Name13-(1-Cyclopentenyl)-3-oxo-tridecanoic acid
Synonyms13-(1-Cyclopentenyl)-3-keto-tridecanoic acid
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID131839796
PlantFA ID10519
InChIKeyKZARRJOZVBLBIG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O3/c19-17(15-18(20)21)14-8-6-4-2-1-3-5-7-11-16-12-9-10-13-16/h12H
,1-11,13-15H2,(H,20,21)
SMILESC(O)(=O)CC(=O)CCCCCCCCCCC1CCCC=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
326.05Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP5.04Molar
Refractivity
85.36