Structure Database (LMSD)

Common Name
15-deoxy-delta-12,14-PGJ2-d4
Systematic Name
11-oxo-prosta-5Z,9,12E,14E-tetraen-1-oic-3,3,4,4-d4 acid
Synonyms
  • 15-deoxy-delta-12,14-Prostaglandin J2-d4
  • 15-deoxy-PGJ2-d4
LM ID
LMFA03010250
Formula
C20H24D4O3
Exact Mass
Calculate m/z
320.228952
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VHRUMKCAEVRUBK-NSTSLKHFSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2
SMILES (Click to copy)
C1(=C/C=C/CCCCC)\C(=O)C=C[C@@H]\1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O

Other Databases

PubChem CID
156593928
Cayman ID
318570

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 352.73
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.01
Molar Refractivity 94.25

Admin

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