Structure Database (LMSD)
Common Name
(7R,10R,13S)-d8-11-NeuroF[11S,14S]
Systematic Name
(4Z,7R,8E,10R)-7,10-dihydroxy-10-((2S,4S,5S)-4-hydroxy-5-((2Z,5Z)-octa-2,5-dien-1-yl)tetrahydrofuran-2-yl)deca-4,8-dienoic acid
Synonyms
LM ID
LMFA04020440
Formula
Exact Mass
Calculate m/z
394.23554
Sum Composition
Status
Active (generated by computational methods)
3D model of (7R,10R,13S)-d8-11-NeuroF[11S,14S]
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)
DPCRYGHFKCOZPI-YGLNWALDSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-7-,9-6-,15-14+/t17-,18-,19+,20+,21+/m1/s1
SMILES (Click to copy)
C(CC/C=C\C[C@@H](O)/C=C/[C@@H](O)[C@@]1([H])O[C@@]([H])(C/C=C\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
-
Updated at
-