Structure database (LMSD)

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LM IDLMFA04010001
Common Name20-F4-NeuroP
Systematic Name(4Z,7Z,10Z)-12-(3,5-dihydroxy-2-((E)-3-hydroxypent-1-en-1-yl)cyclopentyl)
dodeca-4,7,10-trienoic acid
Synonyms-
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID101946676
InChIKeyCJWASNYUTHNACM-KBUBQVDUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-1
1-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,
9-7-,10-8-,15-14+
SMILESC(CC/C=C\C/C=C\C/C=C\CC1C(O)CC(O)C1/C=C/C(O)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