Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110028
Common Nameent-15-F2c-IsoP
Systematic Name9R,11S,15R-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms(9R,11S,15R)-15-F2-IsoP[8S,12R]
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
PubChem CID35022844
InChIKeyPXGPLTODNUVGFL-KLCPXQDDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H34O5/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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15
-,16+,17-,18-,19+/m1/s1
SMILESC(CCC/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)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