Structure Database (LMSD)

Common Name
(8S,11S,14R)-d12-7-NeuroF[7R,10R]
Systematic Name
(Z)-6-((2R,3S,5R)-5-((1S,2E,4R,6Z,9Z)-1,4-dihydroxydodeca-2,6,9-trien-1-yl)-3-hydroxytetrahydrofuran-2-yl)hex-4-enoic acid
Synonyms
LM ID
LMFA04020428
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)
ZWXRVTMFLFOBGU-OQRKRIQQSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-8-11-17(23)14-15-18(24)21-16-19(25)20(28-21)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+/t17-,18+,19+,20-,21-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C[C@@]1([H])O[C@@]([H])([C@@H](O)/C=C/[C@H](O)C/C=C\C/C=C\CC)C[C@@H]1O)(=O)O

Other Databases

PubChem CID
131841250

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
-
Updated at
12th Jul 2023