Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601FD01
Formula
Exact Mass
Calculate m/z
1720.924736
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)
AAHOPVHOANTPJT-XKDYPOSPSA-N
InChi (Click to copy)
InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(91)45(83-54(94)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-108-75-67(104)65(102)70(51(38-87)113-75)117-77-68(105)72(61(98)52(114-77)40-109-73-56(81-43(4)89)62(99)59(96)49(36-85)111-73)118-74-57(82-44(5)90)63(100)69(50(37-86)112-74)116-76-66(103)64(101)60(97)53(115-76)41-110-79(78(106)107)34-47(92)55(80-42(3)88)71(119-79)58(95)48(93)35-84/h30,32,45-53,55-77,84-87,91-93,95-105H,6-29,31,33-41H2,1-5H3,(H,80,88)(H,81,89)(H,82,90)(H,83,94)(H,106,107)/b32-30+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64-,65+,66+,67+,68+,69+,70+,71+,72-,73+,74-,75+,76-,77-,79+/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](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1645.70
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
7.59
Molar Refractivity
433.68
Admin
Created at
-
Updated at
26th Jul 2021