Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010045
Common NamePGI3
Systematic Name6,9S-epoxy-11R,15S-dihydroxy-15Z,13E,17Z-prostatrienoic acid
SynonymsProstaglandin I3
Exact Mass
350.2093 (neutral)    Calculate m/z:
FormulaC20H30O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1725
PubChem CID5283049
InChIKeyNCYSTSFUYSFMEO-OBLTVXDOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)1
3-18(16)22/h3-4,8,10-11,14,16-19,21-22H,2,5-7,9,12-13H2,1H3,(H,23,24)/b4-3-,11-1
0+,15-8-/t14-,16+,17+,18+,19-/m0/s1
SMILES[C@@H]1(O)C[C@@H]2O/C(=C\CCCC(=O)O)/C[C@@H]2[C@H]1/C=C/[C@@H](O)C/C=C\CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings2Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
363.23Topological Polar
Surface Area
89.06Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.04Molar
Refractivity
97.39