Structure Database (LMSD)
Common Name
(13R,16R,20R)-d18-14-NeuroF[14R,17R]
Systematic Name
(R,4Z,7Z,10Z)-13-hydroxy-13-((2R,4R,5R)-4-hydroxy-5-((R,E)-3-hydroxypent-1-en-1-yl)tetrahydrofuran-2-yl)trideca-4,7,10-trienoic acid
Synonyms
LM ID
LMFA04020049
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (13R,16R,20R)-d18-14-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)
FZIHUMXJLKHMGU-DQTXUWRDSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-17(23)14-15-20-19(25)16-21(28-20)18(24)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@]1([H])O[C@]([H])(/C=C/[C@H](O)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
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Created at
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Updated at
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