Structure Database (LMSD)

O OH O
Common Name
6R,7S-epoxy-octadecanoic acid
Systematic Name
6R,7S-epoxy-octadecanoic acid
Synonyms
LM ID
LMFA02000275
Formula
C18H34O3
Exact Mass
Calculate m/z
298.250795
Sum Composition
FA 18:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
PVMIAUUBHIBDJY-DLBZAZTESA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
SMILES (Click to copy)
[C@H]1(CCCCC(=O)O)O[C@H]1CCCCCCCCCCC

References

Other Databases

KEGG ID
C13791
CHEBI ID
34004
PubChem CID
656738

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 331.33
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.89
Molar Refractivity 87.63

Admin

Created at
-
Updated at
-