Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110007
Common Name8-iso-PGF3α
Systematic Name9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoic acid-cyclo[8S,12R]
Synonyms-
Exact Mass
352.2250 (neutral)    Calculate m/z:
FormulaC20H32O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
LIPIDBANK IDXPR1797
PubChem CID5283217
HMDB IDHMDB0002132
CAYMAN ID16992
InChIKeySAKGBZWJAIABSY-PJCXKLBTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-2
0(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12
+/t15-,16-,17+,18-,19+/m0/s1
SMILES[C@H]1(/C=C/[C@@H](O)C/C=C\CC)[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
375.59Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.68Molar
Refractivity
99.59