Structure database (LMSD)

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LM IDLMFA03110043
Common Nameent-12-epi-12-F2c-IsoP
Systematic Name6R,8S,12S-trihydroxy-10E,14Z-prostadienoic acid-cyclo[5S,9R]
Synonyms(6R,8S,12S)-12-F2-IsoP[5S,9R]
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
PubChem CID52921941
InChIKeyZOCFIYOANZRNDX-HIGBTYBHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-7-9-15(21)12-13-17-16(10-8-11-20(24)25)18(22)14-1
9(17)23/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16
-,17+,18+,19-/m0/s1
SMILESC(CCC[C@H]1[C@@H](/C=C/[C@@H](O)C/C=C\CCCCC)[C@@H](O)C[C@H]1O)(=O)O
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
378.23Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.90Molar
Refractivity
99.68