Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030144
Common Nameα-calendic acid (W)
Systematic Name8E,10E,12Z-octadecatrienoic acid
Synonymstrans-8, trans-10, cis-12-octadecatrienoic acid; C18:3n-6,8,10; Calendulicacid
; a-calendic acid
Exact Mass
278.2246 (neutral)    Calculate m/z:
FormulaC18H30O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
Alternative ClassesOctadecanoids[FA02]
AbbrevFA 18:3
LIPIDBANK IDDFA0183
PubChem CID5282818
HMDB IDHMDB0030962
CHEBI ID86148
CAYMAN ID30885
InChIKeyDQGMPXYVZZCNDQ-KBPWROHVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+
Click to highlight InChI
SMILES
C(=C/C=C\CCCCC)\C=C\CCCCCCC(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume		326.98Topological Polar
Surface Area		37.30Hydrogen
Bond Donors		1Hydrogen
Bond Acceptors		2
 logP5.66Molar
Refractivity		86.90