Structure database (LMSD)

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LM IDLMFA04010007
Common Name7-F4-NeuroP
Systematic Name(4Z,8E)-9-(3,5-dihydroxy-2-((2Z,5Z)-octa-2,5-dien-1-yl)cyclopentyl)-7-
hydroxynona-4,8-dienoic acid
Synonyms-
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID5282271
InChIKeyHLOKCEDYFAXGRQ-UGCWMZKCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-1
0-13-22(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+
SMILESC(CC/C=C\CC(O)/C=C/C1C(O)CC(O)C1C/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