Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505AW04
Formula
Exact Mass
Calculate m/z
2187.166151
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AQOPIAZWFYTBGP-AVYPOVIGSA-N
InChi (Click to copy)
InChI=1S/C100H178N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(117)104-54(55(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-134-95-81(131)78(128)86(63(48-112)143-95)145-99-83(133)89(72(122)59(44-108)139-99)149-92-65(101-51(4)113)74(124)84(61(46-110)141-92)144-98-82(132)88(71(121)58(43-107)138-98)148-93-66(102-52(5)114)75(125)85(62(47-111)142-93)146-100-91(151-96-79(129)76(126)68(118)50(3)135-96)90(73(123)60(45-109)140-100)150-94-67(103-53(6)115)87(70(120)57(42-106)136-94)147-97-80(130)77(127)69(119)56(41-105)137-97/h37,39,50,54-63,65-100,105-112,116,118-133H,7-36,38,40-49H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,117)/b39-37+/t50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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-,95-,96-,97+,98+,99+,100+/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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
151
Rings
9
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2071.25
Topological Polar Surface Area
806.92
Hydrogen Bond Donors
29
Hydrogen Bond Acceptors
47
logP
9.80
Molar Refractivity
548.81
Admin
Created at
-
Updated at
26th Jul 2021