Structure Database (LMSD)
Common Name
(7S,10R,14S)-d12-8-NeuroF[8R,11R]
Systematic Name
(S,Z)-7-hydroxy-7-((2R,4R,5R)-4-hydroxy-5-((S,1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl)tetrahydrofuran-2-yl)hept-4-enoic acid
Synonyms
LM ID
LMFA04020165
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (7S,10R,14S)-d12-8-NeuroF[8R,11R]
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
XBKUQPPYYPCIDU-LMKIDITISA-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+/t17-,18-,19+,20+,21+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C[C@H](O)[C@]1([H])O[C@]([H])(/C=C/[C@@H](O)C/C=C\C/C=C\CC)[C@H](O)C1)(=O)O
References
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
Admin
Created at
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Updated at
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