Structure Database (LMSD)

Common Name
8(S)-HETrE
Systematic Name
8-hydroxyeicosa-9,11,14-trienoic acid
Synonyms
LM ID
LMFA03050029
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Sum Composition
FA 20:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
SKIQVURLERJJCK-UHFFFAOYSA-N
InChi (Click to copy)
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)
SMILES (Click to copy)
OC(C=CC=CCC=CCCCCC)CCCCCCC(=O)O

Other Databases

PubChem CID
53394269

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 370.37
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.70
Molar Refractivity 98.04

Admin

Created at
-
Updated at
-