Structure Database (LMSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504BT01
Formula
Exact Mass
Calculate m/z
1883.997962
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)
IGVUEXBHWJOJGN-FNSQKLEASA-N
InChi (Click to copy)
InChI=1S/C86H153N3O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-47(98)46(89-54(99)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-115-81-69(112)65(108)72(51(38-93)123-81)124-85-70(113)77(60(103)49(36-91)119-85)129-80-56(88-45(6)97)76(74(53(40-95)122-80)126-83-67(110)63(106)58(101)43(4)117-83)128-86-71(114)78(61(104)50(37-92)120-86)130-79-55(87-44(5)96)75(127-84-68(111)64(107)59(102)48(35-90)118-84)73(52(39-94)121-79)125-82-66(109)62(105)57(100)42(3)116-82/h31,33,42-43,46-53,55-86,90-95,98,100-114H,7-30,32,34-41H2,1-6H3,(H,87,96)(H,88,97)(H,89,99)/b33-31+/t42-,43-,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+,78+,79+,80+,81-,82-,83-,84+,85+,86+/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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
8
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1780.31
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
8.52
Molar Refractivity
471.93
Admin
Created at
-
Updated at
26th Jul 2021