Structure Database (LMSD)

Common Name
delta12-8-NeuroF
Systematic Name
(Z)-7-hydroxy-7-(4-hydroxy-5-((1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)tetrahydrofuran-2-yl)hept-4-enoic acid
Synonyms
LM ID
LMFA04020012
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)
XBKUQPPYYPCIDU-YOQRWUOZSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+
SMILES (Click to copy)
C(CC/C=C\CC(O)C1OC(/C=C/C(O)C/C=C\C/C=C\CC)C(O)C1)(=O)O

Other Databases

PubChem CID
44188669

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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