Structure Database (LMSD)

Common Name
Resolvin E1-d4
Systematic Name
5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic 6,7,14,15-d4 acid
Synonyms
  • RvE1-d4
  • 5S,12R,18R-trihydroxy-EPA-d4
  • 5S,12R,18R-trihydroxy-6Z,8E,10E,14Z,16E-EPA-d4
  • 5,12,18R-triHEPE-d4
LM ID
LMFA03140014
Formula
C20H26D4O5
Exact Mass
Calculate m/z
354.234432
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Resolvin Es [FA0314]
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)
AOPOCGPBAIARAV-VUOMCXAQSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1/i5D,7D,9D,13D
SMILES (Click to copy)
C(CCC[C@H](O)/C(/[2H])=C(/[2H])\C=C\C=C\[C@H](O)C/C(/[2H])=C(/[2H])\C=C\[C@H](O)CC)(=O)O

Other Databases

PubChem CID
102150307
Cayman ID
10009854

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 382.67
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.76
Molar Refractivity 101.65

Admin

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