Structure Database (LMSD)
Common Name
(11R,14S,17R)-d15-10-NeuroF[10R,13S]
Systematic Name
(4Z,7Z)-9-((2R,3R,5S)-5-((1S,2E,4R,6Z)-1,4-dihydroxynona-2,6-dien-1-yl)-3-hydroxytetrahydrofuran-2-yl)nona-4,7-dienoic acid
Synonyms
LM ID
LMFA04020347
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (11R,14S,17R)-d15-10-NeuroF[10R,13S]
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)
XGQLDESRBZVSMX-AYEPBCAUSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-8-11-17(23)14-15-18(24)21-16-19(25)20(28-21)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20-,21+/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@@]1([H])O[C@]([H])([C@@H](O)/C=C/[C@H](O)C/C=C\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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