Structure Database (LMSD)

OH OH H HO H O O OH
Common Name
(6R,9S,12R)-d10-5-IsoF[5S,8R]
Systematic Name
4-((2S,3R,5R)-5-((1S,2Z,4R,6Z)-1,4-dihydroxydodeca-2,6-dien-1-yl)-3-hydroxytetrahydrofuran-2-yl)butanoic acid
Synonyms
LM ID
LMFA03130114
Formula
C20H34O6
Exact Mass
Calculate m/z
370.23554
Sum Composition
FA 20:3;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]
Eicosanoids [FA03]
Isofurans [FA0313]

String Representations

InChiKey (Click to copy)
DCDVQFUNHMSNRJ-MDMKEGRRSA-N
InChi (Click to copy)
InChI=1S/C20H34O6/c1-2-3-4-5-6-7-9-15(21)12-13-16(22)19-14-17(23)18(26-19)10-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12-/t15-,16+,17-,18+,19-/m1/s1
SMILES (Click to copy)
C(CCC[C@]1([H])O[C@@]([H])([C@@H](O)/C=C\[C@H](O)C/C=C\CCCCC)C[C@H]1O)(=O)O

References

Other Databases

PubChem CID
131840179

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 387.02
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4
Molar Refractivity 102.38

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Created at
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Updated at
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