Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010053
Common NamePGE1 alcohol
Systematic Name1,11R,15S-trihydroxy-13E-prosten-9-one
SynonymsProstaglandin E1 alcohol
Exact Mass
340.2614 (neutral)    Calculate m/z:
FormulaC20H36O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1735
PubChem CID5283054
CAYMAN ID13020
InChIKeyCMHCOGHTKXUQKW-KOAZGICHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-1
4-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3/b13-12+/t16-,17+,18+,20+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)[C@H](O)CC(=O)[C@@H]1CCCCCCCO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
372.08Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.24Molar
Refractivity
98.20