Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BK04
Formula
Exact Mass
Calculate m/z
1472.896668
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)
VYYDVIYRFGZEDT-VDOYFYFSSA-N
InChi (Click to copy)
InChI=1S/C72H132N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-52(82)74-45(46(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-93-69-61(90)57(86)65(49(40-77)96-69)100-72-63(92)59(88)66(51(42-79)98-72)101-71-62(91)58(87)64(50(41-78)97-71)99-68-53(73-44(3)80)67(55(84)48(39-76)94-68)102-70-60(89)56(85)54(83)47(38-75)95-70/h34,36,45-51,53-72,75-79,81,83-92H,4-33,35,37-43H2,1-3H3,(H,73,80)(H,74,82)/b36-34+/t45-,46+,47+,48+,49+,50+,51+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,67+,68-,69+,70-,71+,72-/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](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
102
Rings
5
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1452.56
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
10.61
Molar Refractivity
384.78
Admin
Created at
-
Updated at
26th Jul 2021