Structure Database (LMSD)

Common Name
PGB2-d4
Systematic Name
9-oxo-15S-hydroxy-prosta-5Z,8(12),13E-trien-1-oic-3,3,4,4-d4 acid
Synonyms
  • Prostaglandin B2-d4
LM ID
LMFA03010251
Formula
C20H26D4O4
Exact Mass
Calculate m/z
338.239517
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)
PRFXRIUZNKLRHM-GKNRUGNGSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2
SMILES (Click to copy)
C1(/C=C/[C@@H](O)CCCCC)CCC(=O)C=1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O

Other Databases

PubChem CID
91872427
Cayman ID
311210

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 364.16
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.63
Molar Refractivity 96.31

Admin

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