Structure Database (LMSD)
Common Name
(14R,17R,20S)-d18-13-NeuroF[13S,16S]
Systematic Name
(4Z,7Z,10Z)-12-((2S,3R,5S)-5-((1R,4S,E)-1,4-dihydroxyhex-2-en-1-yl)-3-hydroxytetrahydrofuran-2-yl)dodeca-4,7,10-trienoic acid
Synonyms
LM ID
LMFA04020277
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (14R,17R,20S)-d18-13-NeuroF[13S,16S]
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)
WDTITJNJJBBXNE-YNUQKJKQSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-17(23)14-15-18(24)21-16-19(25)20(28-21)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19+,20-,21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@]1([H])O[C@]([H])([C@H](O)/C=C/[C@@H](O)CC)C[C@H]1O)(=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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