Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110009
Common Name8-iso-15-keto-PGE2
Systematic Name9,15-dioxo-11R-hydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms-
Exact Mass
350.2093 (neutral)    Calculate m/z:
FormulaC20H30O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
AbbrevFA 20:5;O3
PubChem CID16061134
HMDB IDHMDB02341
CAYMAN ID14390
InChIKeyYRTJDWROBKPZNV-RSNVZYGJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19+/m0/s1
Click to highlight InChI
SMILES
C(CCC/C=C\C[C@H]1[C@@H](/C=C/C(=O)CCCCC)[C@H](O)CC1=O)(=O)O
Click to highlight SMILES
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume		372.95Topological Polar
Surface Area		91.67Hydrogen
Bond Donors		2Hydrogen
Bond Acceptors		5
 logP3.75Molar
Refractivity		96.66