Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601BZ02
Formula
Exact Mass
Calculate m/z
1764.950951
Sum Composition
Status
Computationally Generated
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)
JGFWSLXNEXRJLX-HJUUXZRISA-N
InChi (Click to copy)
InChI=1S/C81H144N4O37/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-55(98)84-46(47(95)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43-111-77-66(106)64(104)70(52(39-89)114-77)118-78-67(107)65(105)69(53(40-90)115-78)117-76-59(83-45(4)94)72(62(102)51(38-88)113-76)120-79-68(108)74(71(54(41-91)116-79)119-75-58(82-44(3)93)63(103)61(101)50(37-87)112-75)122-81(80(109)110)35-48(96)57(85-56(99)42-92)73(121-81)60(100)49(97)36-86/h31,33,46-54,57-79,86-92,95-97,100-108H,5-30,32,34-43H2,1-4H3,(H,82,93)(H,83,94)(H,84,98)(H,85,99)(H,109,110)/b33-31+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69-,70+,71-,72+,73+,74+,75-,76-,77+,78-,79-,81-/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]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1689.09
Topological Polar Surface Area
661.25
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
7.63
Molar Refractivity
444.81
Admin
Created at
-
Updated at
26th Jul 2021