Structure Database (LMSD)
Common Name
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
Systematic Name
(20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
Synonyms
LM ID
LMFA01160004
Formula
Exact Mass
Calculate m/z
1197.195275
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of (20E)-2-docosyl-3-hydroxy-39-(nonadecan-2-yloxy)-39-oxononatriacont-20-enoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
GSDWNFKYFGGJJH-WCWDXBQESA-N
InChi (Click to copy)
InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-21-22-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-34-32-30-28-26-24-23-25-27-29-31-33-35-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-19-17-15-13-11-9-7-5-2/h23-24,76-78,81H,4-22,25-75H2,1-3H3,(H,83,84)/b24-23+
SMILES (Click to copy)
OC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
85
Rings
0
Aromatic Rings
0
Rotatable Bonds
76
Van der Waals Molecular Volume
1428.59
Topological Polar Surface Area
83.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
28.46
Molar Refractivity
377.39
Admin
Created at
-
Updated at
-