Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AS01
Formula
Exact Mass
Calculate m/z
1721.945137
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)
ZHMWCPWYKLTQQY-SLAUJNTKSA-N
InChi (Click to copy)
InChI=1S/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52(92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-65(103)62(100)68(50(38-87)113-76)114-79-66(104)72(58(96)48(36-85)110-79)119-75-54(82-44(6)90)71(69(51(39-88)112-75)115-77-63(101)60(98)55(93)41(3)107-77)117-80-67(105)73(59(97)49(37-86)111-80)118-74-53(81-43(5)89)70(57(95)47(35-84)109-74)116-78-64(102)61(99)56(94)42(4)108-78/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,81,89)(H,82,90)(H,83,92)/b33-31+/t41-,42-,45+,46-,47-,48-,49-,50-,51-,53-,54-,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+/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](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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
7
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1644.92
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
8.98
Molar Refractivity
436.24
Admin
Created at
-
Updated at
26th Jul 2021