Structure Database (LMSD)
Common Name
GlcCer(d18:2/21:0)
Systematic Name
N-(heneicosanoyl)-1β-glucosyl-4E,14Z-sphingadienine
Synonyms
LM ID
LMSP0501AA36
Formula
Exact Mass
Calculate m/z
767.627519
Sum Composition
Abbrev Chains
GlcCer 18:2;O2/21:0
Status
Active
3D model of GlcCer(d18:2/21:0)
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)
HPXKQDNHZNVSHF-PXHKRALTSA-N
InChi (Click to copy)
InChI=1S/C45H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-41(49)46-38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)39(48)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h8,10,32,34,38-40,42-45,47-48,50-52H,3-7,9,11-31,33,35-37H2,1-2H3,(H,46,49)/b10-8-,34-32+/t38-,39+,40+,42+,43-,44+,45+/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(CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
848.10
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
11.69
Molar Refractivity
225.74
Admin
Created at
-
Updated at
27th Jul 2021