Structure Database (LMSD)
Common Name
(4S,7R,11S)-d9-5-NeuroF[5S,8R]
Systematic Name
(S)-4-hydroxy-4-((2S,4R,5R)-4-hydroxy-5-((S,1E,5Z,8Z,11Z)-3-hydroxytetradeca-1,5,8,11-tetraen-1-yl)tetrahydrofuran-2-yl)butanoic acid
Synonyms
LM ID
LMFA04020231
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (4S,7R,11S)-d9-5-NeuroF[5S,8R]
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
JBGVKOJKQMZUTJ-MXNQDTOTSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-14-20-19(25)16-21(28-20)18(24)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@@]1([H])O[C@]([H])(/C=C/[C@@H](O)C/C=C\C/C=C\C/C=C\CC)[C@H](O)C1)(=O)O
Other Databases
PubChem CID
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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