Structure Database (LMSD)

Common Name
12S,13R-EpOME
Systematic Name
12S,13R-epoxy-9Z-octadecenoic acid
Synonyms
  • (9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid
  • Vernolic acid
LM ID
LMFA02000282
Status
Active
Exact Mass
Calculate m/z
296.235145
Formula
C18H32O3
Abbrev
FA 18:2;O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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)
CCPPLLJZDQAOHD-GJGKEFFFSA-N
InChi (Click to copy)
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC)(=O)O

References

Other Databases

KEGG ID
C08368
CHEBI ID
27706
PubChem CID
6449780
PlantFA ID
10337
Cayman ID
31028

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 328.69
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.67
Molar Refractivity 87.54

Admin

Created at
-
Updated at
-