Structure Database (LMSD)
Common Name
sLea-x(d18:1/22:0)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601EN04
Formula
Exact Mass
Calculate m/z
2259.187281
Sum Composition
Status
Active (generated by computational methods)
3D model of sLea-x(d18:1/22:0)
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)
VSVZCBXRYPPEQR-OHTXNROHSA-N
InChi (Click to copy)
InChI=1S/C103H182N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(121)107-56(57(118)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-139-96-81(133)78(130)85(63(47-112)147-96)148-99-82(134)91(73(125)60(44-109)142-99)153-94-68(105-54(6)116)89(151-98-80(132)77(129)71(123)52(4)141-98)87(65(49-114)146-94)150-100-83(135)92(74(126)61(45-110)143-100)154-95-69(106-55(7)117)90(86(64(48-113)145-95)149-97-79(131)76(128)70(122)51(3)140-97)152-101-84(136)93(75(127)62(46-111)144-101)156-103(102(137)138)42-58(119)67(104-53(5)115)88(155-103)72(124)59(120)43-108/h38,40,51-52,56-65,67-101,108-114,118-120,122-136H,8-37,39,41-50H2,1-7H3,(H,104,115)(H,105,116)(H,106,117)(H,107,121)(H,137,138)/b40-38+/t51-,52-,56+,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-,99+,100+,101+,103+/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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
156
Rings
9
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2138.09
Topological Polar Surface Area
844.22
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
49
logP
10.04
Molar Refractivity
564.62
Admin
Created at
-
Updated at
26th Jul 2021