Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505BH08
Formula
Exact Mass
Calculate m/z
2079.160276
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)
MQTWJXMVXPFBCO-GFHADUMPSA-N
InChi (Click to copy)
InChI=1S/C98H174N4O42/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(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-80(125)78(123)85(64(50-108)137-94)139-97-81(126)88(72(117)60(46-104)133-97)143-92-68(100-55(5)111)76(121)84(63(49-107)135-92)138-96-82(127)90(74(119)61(47-105)132-96)144-93-69(101-56(6)112)87(141-95-79(124)77(122)70(115)53(3)130-95)86(65(51-109)136-93)140-98-83(128)89(73(118)62(48-106)134-98)142-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/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]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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2002.42
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
11.60
Molar Refractivity
531.50
Admin
Created at
-
Updated at
26th Jul 2021