Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010212
Common NameDinor-PGF2α
Systematic Name2,3-dinor-9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid
Synonyms-
Exact Mass
326.2093 (neutral)    Calculate m/z:
FormulaC18H30O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
PubChem CID52921877
InChIKeyIDKLJIUIJUVJNR-XJEQWDHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)2
3/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,1
6-,17+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@H](O)[C@@H]1C/C=C\CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
343.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.12Molar
Refractivity
90.45