Structure Database (LMSD)

Common Name
13-Oxo-ODE-d3
Systematic Name
13-oxo-9Z,11E-9,10,12-d3-octadecadienoic acid
Synonyms
  • 13-KODE-d3
  • 13-keto-9Z,11E-9,10,12-d3-octadecadienoic acid
LM ID
LMFA02000454
Formula
C18H27D3O3
Exact Mass
Calculate m/z
297.238326
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]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
JHXAZBBVQSRKJR-POQBIENVSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D
SMILES (Click to copy)
C(CCCCCCC/C(/[2H])=C(/[2H])\C=C(/[2H])\C(=O)CCCCC)(=O)O

Other Databases

PubChem CID
168322904
Cayman ID
338620

Calculated Physicochemical Properties

Heavy Atoms 21
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.06
Molar Refractivity 87.38

Admin

Created at
3rd Dec 2024
Updated at
5th Dec 2024