In-Silico Structure database (LMISSD)

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LM IDLMFA03110023
Common Nameent-8-F2t-IsoP
Systematic Name8R,12R,14S-trihydroxy-5Z,9E-prostadienoic acid-cyclo[11R,15S]
Synonyms(8R,12R,14S)-8-F2-IsoP[11R,15S]
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem Compound ID (CID)10546074
InChIKeyMZYZWZXTHYCVHQ-PGWUFSIFSA-N
InChIInChI=1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-2
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
SMILESCCCCC[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCC(O)=O)[C@@H](O)C[C@H]1O
MS Spectra-     
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