Structure Database (LMSD)

Common Name
(+/-)8,9-DiHETrE-d11
Systematic Name
(+/-)8,9-dihydroxy-5Z,11Z,14Z-eicosatrienoic-16,16,17,17,18,18,19,19,20,20,20-d11
Synonyms
  • 8,9-DiHET-d11
LM ID
LMFA03050035
Formula
C20H23D11O4
Exact Mass
Calculate m/z
349.314755
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatrienoic acids [FA0305]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DCJBINATHQHPKO-BCEMLEMNSA-N
InChi (Click to copy)
InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2
SMILES (Click to copy)
C(C(O)C(O)C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Other Databases

Cayman ID
10009998

Calculated Physicochemical Properties

Heavy Atoms 24
Rings
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 379.16
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.96
Molar Refractivity 99.94

Admin

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