Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601GF02
Formula
Exact Mass
Calculate m/z
1650.908023
Sum Composition
Status
Computationally Generated
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)
WRDLSAKHXRSKBJ-OWHUSBCGSA-N
InChi (Click to copy)
InChI=1S/C77H138N2O35/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(89)79-44(45(86)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-103-72-62(98)60(96)65(50(39-83)108-72)109-74-63(99)68(57(93)48(37-81)105-74)112-71-53(78-43(4)85)67(111-73-61(97)59(95)54(90)42(3)104-73)66(51(40-84)107-71)110-75-64(100)70(58(94)49(38-82)106-75)114-77(76(101)102)35-46(87)55(91)69(113-77)56(92)47(88)36-80/h31,33,42,44-51,53-75,80-84,86-88,90-100H,5-30,32,34-41H2,1-4H3,(H,78,85)(H,79,89)(H,101,102)/b33-31+/t42-,44+,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+,77+/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](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1585.59
Topological Polar Surface Area
603.05
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
8.83
Molar Refractivity
417.81
Admin
Created at
-
Updated at
26th Jul 2021