Structure Database (LMSD)

Common Name
(13S,16S,19S)-d14-17-NeuroF[17a,20a]
Systematic Name
(4Z,7Z,10Z,13S,14E,16S)-16-((2R,4S,5R)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-13,16-dihydroxyhexadeca-4,7,10,14-tetraenoic acid
Synonyms
LM ID
LMFA04020333
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)
GSWGXTVVBBPHGF-KJKLAEBXSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-20-19(25)16-21(28-20)18(24)15-14-17(23)12-10-8-6-4-3-5-7-9-11-13-22(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+/t17-,18-,19-,20+,21+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@H](O)/C=C/[C@H](O)[C@]1([H])O[C@]([H])(CC)[C@@H](O)C1)(=O)O

Other Databases

PubChem CID
131841155

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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