Structure Database (LMSD)

Common Name
9,10-EpODE
Systematic Name
9S,10-epoxy-10,12Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000015
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
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)
LVVCDOSOKGYQFY-KKJXIILJSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@@H]1O/C/1=C\C=C/CCCCC)(=O)O

Other Databases

PubChem CID
16061051

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.05
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.51
Molar Refractivity 86.70

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Created at
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Updated at
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