Structure database (LMSD)

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LM IDLMFA04010002
Common Name17-F4-NeuroP
Systematic Name(4Z,7Z)-9-(3,5-dihydroxy-2-((1E,5Z)-3-hydroxyocta-1,5-dien-1-yl)cyclopentyl)
nona-4,7-dienoic acid
Synonyms-
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID101946675
InChIKeyDSZPTRJZWQQVFK-HOGCIABESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-1
0-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,
9-6-,15-14+
SMILESC(CC/C=C\C/C=C\CC1C(O)CC(O)C1/C=C/C(O)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