Structure Database (LMSD)

Common Name
(4S,7S,11S)-d9-5-NeuroF[5R,8S]
Systematic Name
(S)-4-hydroxy-4-((2R,4S,5S)-4-hydroxy-5-((S,1E,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)tetrahydrofuran-2-yl)butanoic acid
Synonyms
LM ID
LMFA04020238
Formula
C22H34O6
Exact Mass
Calculate m/z
394.23554
Sum Composition
FA 22:5;O4
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Neurofurans [FA0402]

String Representations

InChiKey (Click to copy)
JBGVKOJKQMZUTJ-CQTHKADLSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-14-20-19(25)16-21(28-20)18(24)13-15-22(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
SMILES (Click to copy)
C(CC[C@H](O)[C@]1([H])O[C@@]([H])(/C=C/[C@@H](O)C/C=C\C/C=C\C/C=C\CC)[C@@H](O)C1)(=O)O

Other Databases

PubChem CID
131841060

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 416.34
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.33
Molar Refractivity 111.43

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Created at
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Updated at
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