Structure database (LMSD)

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LM IDLMFA04010006
Common Name11-F4-NeuroP
Systematic Name3-(3,5-dihydroxy-2-((1E,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)
cyclopentyl)propanoic acid
Synonyms-
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID101946741
InChIKeyDNRXFBURLSLQSW-XNZIDJMMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(2
5)16-20(18)24/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4
-3-,7-6-,10-9-,13-12+
SMILESC(CCC1C(O)CC(O)C1/C=C/C(O)C/C=C\C/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