Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA04010027
Common Nameent-7-F4t-NeuroP
Systematic Name(R,4Z,8E)-9-((1R,2S,3S,5R)-3,5-dihydroxy-2-((2Z,5Z)-octa-2,5-dien-1-yl)
cyclopentyl)-7-hydroxynona-4,8-dienoic acid
Synonyms(7R,11R,13S)-7-F4-NeuroP[10R,14S]
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID131840352
InChIKeyHLOKCEDYFAXGRQ-OAGRKKCCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-2
2(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-
,15-14+/t17-,18+,19-,20+,21-/m1/s1
SMILESC(CC/C=C\C[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\C/C=C\CC)(=O)O
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
407.55Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.23Molar
Refractivity
108.73