Structure Database (LMSD)

OH OH H HO H O O OH
Common Name
(5S,8S,11S)-d9-4-NeuroF[4S,7R]
Systematic Name
3-((2S,3S,5R)-5-((1S,2E,4S,6Z,9Z,12Z)-1,4-dihydroxypentadeca-2,6,9,12-tetraen-1-yl)-3-hydroxytetrahydrofuran-2-yl)propanoic acid
Synonyms
LM ID
LMFA04020494
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
YAWXQASCPGBUSW-XZQYMPMSSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+/t17-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C(CC[C@]1([H])O[C@@]([H])([C@@H](O)/C=C/[C@@H](O)C/C=C\C/C=C\C/C=C\CC)C[C@@H]1O)(=O)O

References

Other Databases

PubChem CID
131841316

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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