Structure database (LMSD)

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LM IDLMFA03110015
Common Name8-iso-PGF2α III-EA
Systematic NameN-([8S,12R]9S,11R,15S-trihydroxy-5Z,13E-prostadienoyl)-ethanolamine
Synonyms8-iso-PGF2α-ethanolamine
Exact Mass
397.2828 (neutral)    Calculate m/z:
FormulaC22H39NO5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
PubChem CID44256512
CAYMAN ID10005764
InChIKeyXCVCLIRZZCGEMU-JJPTUHNDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-
22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-
4-,13-12+/t17-,18-,19+,20-,21+/m0/s1
SMILESC([C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)/C=C\CCCC(NCCO)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
423.83Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
5
 logP3.50Molar
Refractivity
113.12