Structure Database (LMSD)
Common Name
sialyl dimeric Lex(d18:1/24:0)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601EW05
Formula
Exact Mass
Calculate m/z
2287.218581
Sum Composition
Status
Active (generated by computational methods)
3D model of sialyl 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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CCGXJIOLDCDXSS-HWCXRPKGSA-N
InChi (Click to copy)
InChI=1S/C105H186N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(123)109-58(59(120)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-141-98-83(135)80(132)87(65(49-114)149-98)150-101-84(136)93(75(127)62(46-111)144-101)155-96-70(107-56(6)118)91(153-99-81(133)78(130)72(124)53(3)142-99)88(66(50-115)147-96)151-102-85(137)94(76(128)63(47-112)145-102)156-97-71(108-57(7)119)92(154-100-82(134)79(131)73(125)54(4)143-100)89(67(51-116)148-97)152-103-86(138)95(77(129)64(48-113)146-103)158-105(104(139)140)44-60(121)69(106-55(5)117)90(157-105)74(126)61(122)45-110/h40,42,53-54,58-67,69-103,110-116,120-122,124-138H,8-39,41,43-52H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,123)(H,139,140)/b42-40+/t53-,54-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,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-,101+,102+,103+,105+/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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
158
Rings
9
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2172.69
Topological Polar Surface Area
844.22
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
49
logP
10.82
Molar Refractivity
573.86
Admin
Created at
-
Updated at
26th Jul 2021