Structure Database (LMSD)
Systematic Name
Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0506AN04
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)
WCYHBKFIIAPVIW-ZTISCQMMSA-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(81)74-45(46(80)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-93-69-63(91)60(88)66(50(41-78)98-69)101-72-64(92)67(102-71-62(90)59(87)55(83)48(39-76)96-71)56(84)51(99-72)43-94-68-53(73-44(3)79)57(85)65(49(40-77)97-68)100-70-61(89)58(86)54(82)47(38-75)95-70/h34,36,45-51,53-72,75-78,80,82-92H,4-33,35,37-43H2,1-3H3,(H,73,79)(H,74,81)/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]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(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