Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505CY02
Formula
Exact Mass
Calculate m/z
1708.949888
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)
OKTXROPRJTXXQD-SWBQBYEMSA-N
InChi (Click to copy)
InChI=1S/C80H144N2O36/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(90)82-45(46(89)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-105-75-66(103)62(99)68(50(39-86)112-75)113-79-67(104)71(57(94)48(37-84)109-79)116-74-53(81-44(5)88)70(115-76-63(100)59(96)54(91)42(3)106-76)69(51(40-87)111-74)114-80-73(118-77-64(101)60(97)55(92)43(4)107-77)72(58(95)49(38-85)110-80)117-78-65(102)61(98)56(93)47(36-83)108-78/h32,34,42-43,45-51,53-80,83-87,89,91-104H,6-31,33,35-41H2,1-5H3,(H,81,88)(H,82,90)/b34-32+/t42-,43-,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](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](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
118
Rings
7
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1636.56
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
9.62
Molar Refractivity
433.88
Admin
Created at
-
Updated at
26th Jul 2021