Structure Database (LMSD)

Common Name
delta18-14-NeuroF
Systematic Name
(4Z,7Z,10Z)-13-hydroxy-13-(4-hydroxy-5-((E)-3-hydroxypent-1-en-1-yl)tetrahydrofuran-2-yl)trideca-4,7,10-trienoic acid
Synonyms
LM ID
LMFA04020016
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)
FZIHUMXJLKHMGU-KBUBQVDUSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)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+
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\CC(C1CC(O)C(/C=C/C(O)CC)O1)O)(=O)O

Other Databases

PubChem CID
44188665

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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