Structure Database (LMSD)

Common Name
PGD1-d4
Systematic Name
9α,15S-dihydroxy-11-oxo-prost-13E-en-1-oic-3,3,4,4-d4 acid
Synonyms
  • D4-Prostaglandin D1
LM ID
LMFA03010248
Formula
C20H30D4O5
Exact Mass
Calculate m/z
358.265733
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)
CIMMACURCPXICP-VRXRJXMLSA-N
InChi (Click to copy)
InChI=1S/C20H34O5/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/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CCCCC)C(=O)C[C@H](O)[C@@H]1CCCC([2H])([2H])C([2H])([2H])CC(=O)O

Other Databases

PubChem CID
168314557
Cayman ID
312000

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 378.23
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.05
Molar Refractivity 98.26

Admin

Created at
26th Nov 2024
Updated at
5th Dec 2024