Structure Database (LMSD)

H HO H OH OH O O OH
Common Name
(4R,7R,10R)-d5-8-NeuroF[8S,11R]
Systematic Name
(4R,7R,E)-4,7-dihydroxy-7-((2S,4R,5R)-4-hydroxy-5-((2Z,5Z,8Z)-undeca-2,5,8-trien-1-yl)tetrahydrofuran-2-yl)hept-5-enoic acid
Synonyms
LM ID
LMFA04020499
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)
UCBGJOSAVMKADE-NVKYLASRSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-20-19(25)16-21(28-20)18(24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18+,19+,20+,21-/m0/s1
SMILES (Click to copy)
C(CC[C@@H](O)/C=C/[C@@H](O)[C@@]1([H])O[C@]([H])(C/C=C\C/C=C\C/C=C\CC)[C@H](O)C1)(=O)O

References

Other Databases

PubChem CID
131841321

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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