Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010216
Common Name20-hydroxy-PGD2
Systematic Name9S,15S,20-trihydroxy-11-oxo-5Z,13E-prostadienoic acid
Synonyms-
Exact Mass
368.2199 (neutral)    Calculate m/z:
FormulaC20H32O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
PubChem CID52921881
InChIKeyNHVNZXCFDPPHDO-UYFMDZAVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-1
0-20(25)26/h1,5,11-12,15-18,21-23H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,
16+,17+,18-/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCCO)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
384.38Topological Polar
Surface Area
115.06Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP3.08Molar
Refractivity
100.07