Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601FD03
Formula
Exact Mass
Calculate m/z
1776.987336
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)
WSXLHIUWVOPEIN-CJVXEGOTSA-N
InChi (Click to copy)
InChI=1S/C83H148N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(98)87-49(50(95)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-112-79-71(108)69(106)74(55(42-91)117-79)121-81-72(109)76(65(102)56(118-81)44-113-77-60(85-47(4)93)66(103)63(100)53(40-89)115-77)122-78-61(86-48(5)94)67(104)73(54(41-90)116-78)120-80-70(107)68(105)64(101)57(119-80)45-114-83(82(110)111)38-51(96)59(84-46(3)92)75(123-83)62(99)52(97)39-88/h34,36,49-57,59-81,88-91,95-97,99-109H,6-33,35,37-45H2,1-5H3,(H,84,92)(H,85,93)(H,86,94)(H,87,98)(H,110,111)/b36-34+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,79+,80-,81-,83+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1714.90
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
9.15
Molar Refractivity
452.14
Admin
Created at
-
Updated at
26th Jul 2021