Structure Database (LMSD)

Common Name
13,14-dihydro-15-keto-PGE2-d4
Systematic Name
9,15-dioxo-11R-hydroxy-5Z-prostenoic 3,3,4,4-d4 acid
Synonyms
  • 13,14-dihydro-15-keto-Prostaglandin E2-d4
  • 9,15-dioxo-11alpha-hydroxy-prost-5Z-en-1-oic-3,3,4,4-d4 acid
LM ID
LMFA03010249
Formula
C20H28D4O5
Exact Mass
Calculate m/z
356.250082
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Prostaglandins [FA0301]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Oxo fatty acids [FA0106]
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)
CUJMXIQZWPZMNQ-BQWYWOLISA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2
SMILES (Click to copy)
[C@H]1(CCC(=O)CCCCC)[C@H](O)CC(=O)[C@@H]1C/C=C\C([2H])([2H])C([2H])([2H])CC(=O)O

Other Databases

PubChem CID
71684622
Cayman ID
10010606

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.97
Molar Refractivity 96.75

Admin

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