Structure Database (LMSD)

Common Name
8,15-DiHETE
Systematic Name
(5Z,9E,11Z,13E)-8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid
Synonyms
LM ID
LMFA03060109
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
NNPWRKSGORGTIM-RCDCWWQHSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+
SMILES (Click to copy)
C(CCC/C=C\CC(O)/C=C/C=C\C=C\C(O)CCCCC)(=O)O

Other Databases

HMDB ID
HMDB0010219
CHEBI ID
88456
PubChem CID
53480358

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.73
Molar Refractivity 99.84

Admin

Created at
-
Updated at
17th Feb 2022