Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020096
Common NameIsononadecanoic acid
Systematic Name17-methyl-octadecanoic acid
Synonyms-
Exact Mass
298.2872 (neutral)    Calculate m/z:
FormulaC19H38O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA7064
PubChem CID3083779
HMDB IDHMDB0037397
PlantFA ID10207
InChIKeyYETXGSGCWODRAA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-
17H2,1-2H3,(H,20,21)
SMILESC(CCCCCCC(C)C)CCCCCCCCC(=O)O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
352.20Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.58Molar
Refractivity
91.73