Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02000154
Common NameCoriolic acid
Systematic Name13-hydroxy-9Z,11E-octadecadienoic acid
Synonyms13-hydroxy-cis-9,trans-11-octadecadienoic acid; Artemesic acid; α-Artemisolic
acid; a-Artemisolic acid
Exact Mass
296.2351 (neutral)    Calculate m/z:
FormulaC18H32O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassOther Octadecanoids [FA0200]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 18:2;O
PubChem CID5282947
KEGG IDC14762
HMDB IDHMDB0112194
CHEBI ID72639
CAYMAN ID26006
InChIKeyHNICUWMFWZBIFP-BSZOFBHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
Click to highlight InChI
SMILES
C(CCCCCCC(=O)O)/C=C\C=C\C(O)CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume		338.41Topological Polar
Surface Area		57.53Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		3
 logP5.14Molar
Refractivity		88.90