Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FD02
Formula
Exact Mass
Calculate m/z
1748.956036
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)
PVQXPOBIFNZLPU-QSGKALEHSA-N
InChi (Click to copy)
InChI=1S/C81H144N4O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(96)85-47(48(93)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-110-77-69(106)67(104)72(53(40-89)115-77)119-79-70(107)74(63(100)54(116-79)42-111-75-58(83-45(4)91)64(101)61(98)51(38-87)113-75)120-76-59(84-46(5)92)65(102)71(52(39-88)114-76)118-78-68(105)66(103)62(99)55(117-78)43-112-81(80(108)109)36-49(94)57(82-44(3)90)73(121-81)60(97)50(95)37-86/h32,34,47-55,57-79,86-89,93-95,97-107H,6-31,33,35-43H2,1-5H3,(H,82,90)(H,83,91)(H,84,92)(H,85,96)(H,108,109)/b34-32+/t47-,48+,49-,50+,51+,52+,53+,54+,55+,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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1680.30
Topological Polar Surface Area
641.02
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
8.37
Molar Refractivity
442.91
Admin
Created at
-
Updated at
26th Jul 2021