Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010050
Common Name15-methyl-15S-PGD2
Systematic Name9S,15S-dihydroxy-11-oxo-15-methyl-5Z,13E-prostadienoic acid
Synonyms15-methyl-15S-Prostaglandin D2
Exact Mass
366.2406 (neutral)    Calculate m/z:
FormulaC21H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1732
PubChem CID5283051
CAYMAN ID12730
InChIKeyCTXLUMAOXBULOZ-QEQARHSSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-1
1-20(24)25/h5,7,12,14,16-18,22,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-1
2+/t16-,17-,18+,21+/m1/s1
SMILES[C@H]1(/C=C/[C@@](C)(O)CCCCC)C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
392.89Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.21Molar
Refractivity
102.78