Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050307
Common NameAgonandric acid
Systematic Name8-hydroxy-11E-octadecen-9-ynoic acid
SynonymsXimenynolic acid; 11-Octadecen-9-ynoic acid, 8-hydroxy-, (E)-; Ximenynic acid,
8-hydroxy-
Exact Mass
294.2195 (neutral)    Calculate m/z:
FormulaC18H30O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevFA 18:3;O
LIPIDAT ID4865
PubChem CID22590937
PlantFA ID10277
InChIKeyOTAWOAZBNLPFQR-BQYQJAHWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h7-8,17,19H,2-6,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-7+
Click to highlight InChI
SMILES
C(CCCCCCC(O)C#C/C=C/CCCCCC)(=O)O
Click to highlight SMILES
StatusActive
ReferencesAgonandra seed oil – An excellent source of a truly multifunctional fatty acid
Fett/Lipid 1998
DOI: 10.1002/lipi.200690052
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
335.77Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.59Molar
Refractivity
87.53