Structure Database (LMSD)
Common Name
(13R,16R,19S)-d14-17-NeuroF[17b,20b]
Systematic Name
(4Z,7Z,10Z,13R,14E,16R)-16-((2S,4S,5S)-5-ethyl-4-hydroxytetrahydrofuran-2-yl)-13,16-dihydroxyhexadeca-4,7,10,14-tetraenoic acid
Synonyms
LM ID
LMFA04020312
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (13R,16R,19S)-d14-17-NeuroF[17b,20b]
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)
GSWGXTVVBBPHGF-GDZJHJLDSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-20-19(25)16-21(28-20)18(24)15-14-17(23)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+/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H](O)[C@@]1([H])O[C@@]([H])(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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