Structure database (LMSD)

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LM IDLMFA04010011
Common Nameent-4-F4t-NeuroP
Systematic Name(R,E)-6-((1R,2S,3S,5R)-3,5-dihydroxy-2-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)
cyclopentyl)-4-hydroxyhex-5-enoic acid
Synonyms(4R,8R,10S)-4-F4-NeuroP[7R,11S]
Exact Mass
378.2406 (neutral)    Calculate m/z:
FormulaC22H34O5
CategoryFatty Acyls [FA]
Main ClassDocosanoids [FA04]
Sub ClassNeuroprostanes [FA0401]
PubChem CID131840336
InChIKeyXAFFULPVQSAGOV-GZSHWGGQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-2
2(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-
,7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m0/s1
SMILESC(CC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/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