Structure Database (LMSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0504BC06
Formula
Exact Mass
Calculate m/z
2024.154462
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)
JTFIFSOTJOAEIU-NHXYCJISSA-N
InChi (Click to copy)
InChI=1S/C96H173N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-64(109)99-56(57(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-125-91-79(122)75(118)82(61(48-103)133-91)134-95-80(123)87(70(113)59(46-101)129-95)139-90-66(98-55(6)107)86(83(62(49-104)131-90)135-92-76(119)72(115)67(110)52(3)126-92)138-96-81(124)88(71(114)60(47-102)130-96)140-89-65(97-54(5)106)85(137-93-77(120)73(116)68(111)53(4)127-93)84(63(50-105)132-89)136-94-78(121)74(117)69(112)58(45-100)128-94/h41,43,52-53,56-63,65-96,100-105,108,110-124H,7-40,42,44-51H2,1-6H3,(H,97,106)(H,98,107)(H,99,109)/b43-41+/t52-,53-,56+,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70+,71+,72-,73-,74+,75-,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88+,89+,90+,91-,92-,93-,94+,95+,96+/m1/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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
140
Rings
8
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1953.31
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
12.42
Molar Refractivity
518.10
Admin
Created at
-
Updated at
26th Jul 2021