Structure Database (LMSD)
Common Name
GalCer(d18:2/22:0)
Systematic Name
N-(docosanoyl)-1-β-galactosyl-4E,14Z-sphingadienine
Synonyms
LM ID
LMSP0501AC22
Formula
Exact Mass
Calculate m/z
781.643169
Sum Composition
Abbrev Chains
GalCer 18:2;O2/22:0
Status
Active
3D model of GalCer(d18:2/22:0)
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)
BZVOAOVDSULRAB-NUBHLNQHSA-N
InChi (Click to copy)
InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10,33,35,39-41,43-46,48-49,51-53H,3-7,9,11-32,34,36-38H2,1-2H3,(H,47,50)/b10-8-,35-33+/t39-,40+,41+,43-,44-,45+,46+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
865.40
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
12.08
Molar Refractivity
230.36
Admin
Created at
-
Updated at
27th Jul 2021