Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110001
Common Name15-F2t-IsoP
Systematic Name9S,11R,15S-trihydroxy-5Z,13E-prostadienoic acid-cyclo[8S,12R]
Synonyms(9S,11R,15S)-15-F2-IsoP[8S,12R]
Exact Mass
354.2406 (neutral)    Calculate m/z:
FormulaC20H34O5
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassIsoprostanes [FA0311]
LIPIDBANK IDXPR1788
PubChem CID5282263
KEGG IDC13809
HMDB IDHMDB0005083
CHEBI ID34505
CAYMAN ID25903
InChIKeyPXGPLTODNUVGFL-NAPLMKITSA-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+/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(O)=O
Ion mobilityView Ion mobility data
MS StandardView lipid standard
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