Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03050011
Common Name8S-HETrE
Systematic Name8S-hydroxy-9E,11Z,14Z-eicosatrienoic acid
Synonyms-
Exact Mass
322.2508 (neutral)    Calculate m/z:
FormulaC20H34O3
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassHydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105]
AbbrevFA 20:3;O
LIPIDBANK IDDFA8143
PubChem CID5283148
CHEBI ID140473
CAYMAN ID36360
InChIKeySKIQVURLERJJCK-RDCCVJQZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+/t19-/m1/s1
Click to highlight InChI
SMILES
C(/C=C/[C@@H](O)CCCCCCC(O)=O)=C/C/C=C\CCCCC
Click to highlight SMILES
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
370.37Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP5.70Molar
Refractivity
98.04