Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110008
Common Name8-iso-PGA1
Systematic Name9-oxo-15S-hydroxy-10Z,13E-prostadienoic acid-cyclo[8S,12S]
Synonyms-
Exact Mass
336.2301 (neutral)    Calculate m/z:
FormulaC20H32O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
PubChem CID6473771
HMDB IDHMDB0002236
CAYMAN ID10035
InChIKeyBGKHCLZFGPIKKU-DRSVPBQLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O4/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/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1
SMILESC(CCCCCC[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)C=CC1=O)(=O)O
MS StandardView lipid standard
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
366.80Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.57Molar
Refractivity
96.27