Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03010054
Common Name11-deoxy-PGE1
Systematic Name9-oxo-15S-hydroxy-13E-prostaenoic acid
Synonyms11-deoxy-Prostaglandin E1
Exact Mass
338.2457 (neutral)    Calculate m/z:
FormulaC20H34O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassProstaglandins [FA0301]
LIPIDBANK IDXPR1736
PubChem CID5283055
CAYMAN ID13510
InChIKeyDPNOTBLPQOITGU-LDDQNKHRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(2
3)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)CCCCC)CCC(=O)[C@@H]1CCCCCCC(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
369.44Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.79Molar
Refractivity
96.36