Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0503AN04
Formula
Exact Mass
Calculate m/z
1351.870392
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)
JOWHWTUCXBCJDL-RXJJFLEFSA-N
InChi (Click to copy)
InChI=1S/C68H125N3O23/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-52(79)71-46(47(78)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-87-67-60(85)59(84)62(50(41-74)90-67)92-68-61(86)64(94-66-54(70-45(4)77)58(83)56(81)49(40-73)89-66)63(51(42-75)91-68)93-65-53(69-44(3)76)57(82)55(80)48(39-72)88-65/h35,37,46-51,53-68,72-75,78,80-86H,5-34,36,38-43H2,1-4H3,(H,69,76)(H,70,77)(H,71,79)/b37-35+/t46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64+,65-,66-,67+,68-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
94
Rings
4
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1360.13
Topological Polar Surface Area
412.18
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
11.21
Molar Refractivity
360.70
Admin
Created at
-
Updated at
26th Jul 2021