Structure Database (LMSD)
Common Name
GalCer(d18:2/16:0)
Systematic Name
N-(hexadecanoyl)-1-β-galactosyl-4E,14Z-sphingadienine
Synonyms
LM ID
LMSP0501AC18
Formula
Exact Mass
Calculate m/z
697.549269
Sum Composition
Abbrev Chains
GalCer 18:2;O2/16:0
Status
Active
3D model of GalCer(d18:2/16:0)
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)
KTZGIAJJBLPJEF-JVSAAWEXSA-N
InChi (Click to copy)
InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,27,29,33-35,37-40,42-43,45-47H,3-6,8,10-26,28,30-32H2,1-2H3,(H,41,44)/b9-7-,29-27+/t33-,34+,35+,37-,38-,39+,40+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
1
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
761.60
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
9.74
Molar Refractivity
202.66
Admin
Created at
-
Updated at
27th Jul 2021