Structure Database (LMSD)

Common Name
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid
Systematic Name
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid
Synonyms
LM ID
LMFA02000106
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224975
Sum Composition
FA 18:2;O3
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]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
LSLYTZURYMOJBX-JLHYYAGUSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-9-12-15-18(22-15)16(23-21)13-10-7-5-4-6-8-11-14-17(19)20/h10,13,15-16,18,21H,2-9,11-12,14H2,1H3,(H,19,20)/b13-10+
SMILES (Click to copy)
C(/C(OO)C1OC1CCCCC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
168840
PubChem CID
5282862

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 346.27
Topological Polar Surface Area 79.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.59
Molar Refractivity 90.80

Admin

Created at
-
Updated at
-