Structure Database (LMSD)
Common Name
dimeric Lex(d18:1/24:0)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0505AU05
Formula
Exact Mass
Calculate m/z
1996.123162
Sum Composition
Status
Active (generated by computational methods)
3D model of dimeric Lex(d18:1/24:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ZXZSVBFYQRNEAT-RGEUROMNSA-N
InChi (Click to copy)
InChI=1S/C94H169N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(107)97-54(55(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-123-89-77(120)73(116)80(59(46-101)131-89)132-93-78(121)85(68(111)57(44-99)127-93)137-88-64(96-53(6)105)84(136-91-75(118)71(114)66(109)51(4)125-91)82(61(48-103)130-88)134-94-79(122)86(69(112)58(45-100)128-94)138-87-63(95-52(5)104)83(135-90-74(117)70(113)65(108)50(3)124-90)81(60(47-102)129-87)133-92-76(119)72(115)67(110)56(43-98)126-92/h39,41,50-51,54-61,63-94,98-103,106,108-122H,7-38,40,42-49H2,1-6H3,(H,95,104)(H,96,105)(H,97,107)/b41-39+/t50-,51-,54+,55-,56-,57-,58-,59-,60-,61-,63-,64-,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+/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]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](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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
138
Rings
8
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1918.71
Topological Polar Surface Area
696.60
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
41
logP
11.64
Molar Refractivity
508.86
Admin
Created at
-
Updated at
26th Jul 2021