Structure Database (LMSD)

Common Name
12R,13S-epoxy-6E,9Z-octadecadienoic acid
Systematic Name
12R,13S-epoxy-6E,9Z-octadecadienoic acid
Synonyms
  • 12(R),13(S)-12(13)-epoxy-6E,9Z-octadecadienoic acid
  • (6E,9Z)-11-((2R,3S)-3-pentyloxiran-2-yl)undeca-6,9-dienoic acid
  • 12,13-Epoxy-E,Z-6,9-octadecadienoic acid
LM ID
LMFA02000321
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)
TVHXKPMFCYEQTM-DZDYOVOBSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4+,11-8-/t16-,17+/m0/s1
SMILES (Click to copy)
C(O)(=O)CCCC/C=C/C/C=C\C[C@H]1O[C@H]1CCCCC

Other Databases

CHEBI ID
165764
PubChem CID
131839812
PlantFA ID
10448

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 5.44
Molar Refractivity 87.44

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Created at
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Updated at
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