Structure Database (LMSD)
Common Name
(10S,13R,16S)-d11-14-NeuroF[14R,17R]
Systematic Name
(4Z,7Z,10S,11E,13R)-10,13-dihydroxy-13-((2R,4S,5R)-4-hydroxy-5-((Z)-pent-2-en-1-yl)tetrahydrofuran-2-yl)trideca-4,7,11-trienoic acid
Synonyms
LM ID
LMFA04020389
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (10S,13R,16S)-d11-14-NeuroF[14R,17R]
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)
OHQSECVEUNHEBA-USUNTVNBSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-8-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-9-6-4-5-7-10-13-22(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+/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H](O)[C@]1([H])O[C@]([H])(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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