Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0504AX06
Formula
Exact Mass
Calculate m/z
2081.175926
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)
CEEZQQLYVPQVLK-UONJFCSHSA-N
InChi (Click to copy)
InChI=1S/C98H176N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(113)102-57(58(112)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)51-129-94-82(126)80(124)85(64(50-108)137-94)139-96-83(127)88(75(119)63(49-107)135-96)142-92-68(100-55(5)110)86(73(117)61(47-105)133-92)140-97-84(128)89(76(120)65(138-97)52-130-91-67(99-54(4)109)77(121)71(115)59(45-103)132-91)143-93-69(101-56(6)111)87(74(118)62(48-106)134-93)141-98-90(79(123)72(116)60(46-104)136-98)144-95-81(125)78(122)70(114)53(3)131-95/h41,43,53,57-65,67-98,103-108,112,114-128H,7-40,42,44-52H2,1-6H3,(H,99,109)(H,100,110)(H,101,111)(H,102,113)/b43-41+/t53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,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-,95-,96+,97+,98+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
8
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2005.06
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
11.82
Molar Refractivity
531.60
Admin
Created at
-
Updated at
26th Jul 2021