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
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
Other Databases
PubChem CID
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