Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0503AN06
Formula
Exact Mass
Calculate m/z
1407.932992
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BAQHCJCMLBPBIT-FTOVPQPKSA-N
InChi (Click to copy)
InChI=1S/C72H133N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-56(83)75-50(51(82)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-91-71-64(89)63(88)66(54(45-78)94-71)96-72-65(90)68(98-70-58(74-49(4)81)62(87)60(85)53(44-77)93-70)67(55(46-79)95-72)97-69-57(73-48(3)80)61(86)59(84)52(43-76)92-69/h39,41,50-55,57-72,76-79,82,84-90H,5-38,40,42-47H2,1-4H3,(H,73,80)(H,74,81)(H,75,83)/b41-39+/t50-,51+,52+,53+,54+,55+,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](O)[C@H]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
98
Rings
4
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1429.33
Topological Polar Surface Area
412.18
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
12.77
Molar Refractivity
379.17
Admin
Created at
-
Updated at
26th Jul 2021