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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03110022
Common Nameent-8-epi-8-F2t-IsoP
Systematic Name8S,12R,14S-trihydroxy-5Z,9E-prostadienoic acid-cyclo[11R,15S]
Synonyms(8S,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]
AbbrevFA 20:3;O3
PubChem CID10784336
InChIKeyMZYZWZXTHYCVHQ-NAPLMKITSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(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
Click to highlight InChI
SMILES
C(CCC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC)(=O)O
Click to highlight SMILES
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