Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030892
Common Name13:1(8)
Systematic Name8-tridecenoic acid
SynonymsC13:1n-5
Exact Mass
212.1776 (neutral)    Calculate m/z:
FormulaC13H24O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
AbbrevFA 13:1
PubChem CID52921847
InChIKeyDEBUFGLKBHVYMK-WAYWQWQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h5-6H,2-4,7-12H2,1H3,(H,14,15)/b6-5-
Click to highlight InChI
SMILES
C(CCCCCC/C=C\CCCC)(=O)O
Click to highlight SMILES
StatusActive
ReferencesLipid compounds of freshwater sponges:
family Spongillidae, class Demospongiae
Valery M. Dembitsky,Tomas Rezanka and Morris Srebnik
Chemistry and Physics of Lipids
Volume 123, Issue 2, April 2003,117-155
and references therein
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
245.76Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.16Molar
Refractivity
64.00