Structure Database (LMSD)

Common Name
12R-HOME(13E)
Systematic Name
12R-hydroxy13E-octadecenoic acid
Synonyms
  • 12R-HOME
LM ID
LMFA02000091
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

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Reference
Stereoselective oxidation of regioisomeric octadecenoic acids by fatty acid dioxygenases
Ernst H. Oliw, Anneli Wennman, Inga Hoffmann, Ulrike Garscha, Mats Hamberg, and Fredrik Jerneren
J. Lipid Res. 2011 52:(11) 1995-2004

String Representations

InChiKey (Click to copy)
SOMSSWWRWUAFKK-WKOYGUFESA-N
InChi (Click to copy)
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCCCCC[C@@H](O)/C=C/CCCC)(=O)O

Other Databases

CHEBI ID
179217
PubChem CID
56935867

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 341.05
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.37
Molar Refractivity 88.99

Admin

Created at
-
Updated at
-