Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03050022
Common Name(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
Systematic Name(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
Synonyms-
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 20:3;O3
PubChem CID9548609
CHEBI ID15630
InChIKeyWPLPEZUSILBTGP-LTNYKQEOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1
Click to highlight InChI
SMILES
C(/C(O)C/C=C\CCCC(O)=O)=C\C(O)[C@H](O)C/C=C\CCCCC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
387.95Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.21Molar
Refractivity
101.84