Structure Database (LMSD)
Common Name
(5R,8R,11S)-d9-4-NeuroF[4R,7R]
Systematic Name
3-((2R,3R,5R)-5-((1R,2E,4S,6Z,9Z,12Z)-1,4-dihydroxypentadeca-2,6,9,12-tetraen-1-yl)-3-hydroxytetrahydrofuran-2-yl)propanoic acid
Synonyms
LM ID
LMFA04020472
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (5R,8R,11S)-d9-4-NeuroF[4R,7R]
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)
YAWXQASCPGBUSW-URQXSYHWSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+/t17-,18+,19+,20+,21+/m0/s1
SMILES (Click to copy)
C(CC[C@@]1([H])O[C@@]([H])([C@H](O)/C=C/[C@@H](O)C/C=C\C/C=C\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
-
Updated at
-