Structure Database (LMSD)

Common Name
PGD2-d9
Systematic Name
9S,15S-dihydroxy-11-oxo-5Z,13E-prostadienoic-17,17,18,18,19,19,20,20,20-d9 acid
Synonyms
  • Prostaglandin D2-d9
  • 11-Dehydroprostaglandin F2-alpha-d9
  • 11-Dehydroprostaglandin F2alpha-d9
  • 9alpha,15S-dihydroxy-11-oxo-prosta-5Z,13E-dien-1-oic-17,17,18,18,19,19,20,20,20-d9 acid
LM ID
LMFA03010256
Formula
C20H23D9O5
Exact Mass
Calculate m/z
361.281466
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View spectra on LIPID MAPS Standard Spectra DB

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)
BHMBVRSPMRCCGG-UVUOTMQPSA-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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2
SMILES (Click to copy)
[C@H]1(/C=C/[C@@H](O)CC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

Other Databases

PubChem CID
71684604
Cayman ID
10010123

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 375.59
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.82
Molar Refractivity 98.17

Admin

Created at
15th May 2025
Updated at
15th May 2025