Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01140017
Common NameChaulmoogric acid
Systematic Name13R-(2-cyclopentenyl)-tridecanoic acid
Synonyms2-cyclopentene-1-tridecanoic acid; 13-(2-cyclopenten-1-yl)tridecanoic acid; 13-
(cyclopent-2-enyl)-n-tridecanoic acid
Exact Mass
280.2402 (neutral)    Calculate m/z:
FormulaC18H32O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID12302887
InChIKeyXMVQWNRDPAAMJB-KRWDZBQOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,
17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1
SMILESC(CCC[C@]1([H])CCC=C1)CCCCCCCCC(=O)O
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
319.90Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.72Molar
Refractivity
84.90