Structure database (LMSD)

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LM IDLMFA04010048
Common Name10,13-diepi-10-F4t-NeuroP
Systematic Name(R,4Z,7Z,11E)-12-((1R,2R,3R,5S)-3,5-dihydroxy-2-((Z)-pent-2-en-1-yl)
cyclopentyl)-10-hydroxydodeca-4,7,11-trienoic acid
Synonyms(10R,14S,16R)-10-F4-NeuroP[13R,17R]
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID131840372
InChIKeyJXCVDPPSQVTMJG-MBMSEBLYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-2
2(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-,1
5-14+/t17-,18-,19-,20-,21+/m1/s1
SMILESC(CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C/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