Structure Database (LMSD)

Common Name
11-deoxy-11-methylene-15-keto-PGD2
Systematic Name
9S-hydroxy-11-mehylene-15-oxo-5Z,13E-prostadienoic acid
Synonyms
  • 11-deoxy-11-methylene-15-keto-Prostaglandin D2
LM ID
LMFA03010104
Formula
C21H32O4
Exact Mass
Calculate m/z
348.23006
Sum Composition
FA 21:5;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
https://www.bioscience.co.uk/product~93988

String Representations

InChiKey (Click to copy)
SAAKCJFTIGHOEX-WQXLGBCHSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,18-20,23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t18-,19+,20-/m0/s1
SMILES (Click to copy)
[C@H]1(/C=C/C(=O)CCCCC)C(=C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O

Other Databases

CHEBI ID
165299
LIPIDBANK ID
XPR1774
PubChem CID
5283096

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 381.46
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.73
Molar Refractivity 100.79

Admin

Created at
-
Updated at
2nd Aug 2024