Structure Database (LMSD)
Systematic Name
Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0506AN01
Formula
Exact Mass
Calculate m/z
1388.802768
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
VGOBAELEZWPZQN-GUVKUAILSA-N
InChi (Click to copy)
InChI=1S/C66H120N2O28/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(74)39(68-46(75)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-87-63-57(85)54(82)60(44(35-72)92-63)95-66-58(86)61(96-65-56(84)53(81)49(77)42(33-70)90-65)50(78)45(93-66)37-88-62-47(67-38(3)73)51(79)59(43(34-71)91-62)94-64-55(83)52(80)48(76)41(32-69)89-64/h28,30,39-45,47-66,69-72,74,76-86H,4-27,29,31-37H2,1-3H3,(H,67,73)(H,68,75)/b30-28+/t39-,40+,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,60+,61-,62+,63+,64-,65+,66-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
96
Rings
5
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1348.76
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
8.27
Molar Refractivity
357.08
Admin
Created at
-
Updated at
26th Jul 2021