Structure Database (LMSD)
Common Name
GalCer(d18:2/20:0)
Systematic Name
N-(eicosanoyl)-1-β-galactosyl-4E,14Z-sphingadienine
Synonyms
LM ID
LMSP0501AC19
Formula
Exact Mass
Calculate m/z
753.611869
Sum Composition
Abbrev Chains
GalCer 18:2;O2/20:0
Status
Active
3D model of GalCer(d18:2/20:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JNYZDNIARSRXLF-OIBHHYQOSA-N
InChi (Click to copy)
InChI=1S/C44H83NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-30,32,34-36H2,1-2H3,(H,45,48)/b10-8-,33-31+/t37-,38+,39+,41-,42-,43+,44+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
References
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
830.80
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
11.30
Molar Refractivity
221.12
Admin
Created at
-
Updated at
27th Jul 2021