Structure Database (LMSD)
Systematic Name
NeuAcα2-3GalNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601FX01
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)
QEVRSGRNGDEGAB-MGAWTTFKSA-N
InChi (Click to copy)
InChI=1S/C79H140N4O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(93)45(83-54(96)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-108-75-64(103)63(102)68(53(40-89)113-75)115-77-65(104)71(60(99)50(37-86)111-77)116-73-56(81-43(4)91)62(101)67(52(39-88)112-73)114-76-66(105)72(61(100)51(38-87)110-76)117-74-57(82-44(5)92)70(59(98)49(36-85)109-74)119-79(78(106)107)34-47(94)55(80-42(3)90)69(118-79)58(97)48(95)35-84/h30,32,45-53,55-77,84-89,93-95,97-105H,6-29,31,33-41H2,1-5H3,(H,80,90)(H,81,91)(H,82,92)(H,83,96)(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](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5NC(=O)C)[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