Structure Database (LMSD)

Common Name
8,13-DiHODE
Systematic Name
8,13-dihydroxy-9,11-octadecadienoic acid
Synonyms
LM ID
LMFA02000166
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
HIEIDLBUOKMENO-UTLPMFLDSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+
SMILES (Click to copy)
C(/C=C/C(O)CCCCC)=C\C(O)CCCCCCC(=O)O

Other Databases

CHEBI ID
165752
PubChem CID
5282963

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.40
Molar Refractivity 90.80

Admin

Created at
-
Updated at
-