Structure Database (LMSD)
Common Name
sialyl dimeric Lex(d18:1/24:1(15Z))
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601EW07
Formula
Exact Mass
Calculate m/z
2285.202931
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of sialyl dimeric Lex(d18:1/24:1(15Z))
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)
MSEYCQRQHVQAIW-KNQMNUPASA-N
InChi (Click to copy)
InChI=1S/C105H184N4O49/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/h22-23,40,42,53-54,58-67,69-103,110-116,120-122,124-138H,8-21,24-39,41,43-52H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,123)(H,139,140)/b23-22-,42-40+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
158
Rings
9
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2170.05
Topological Polar Surface Area
844.22
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
49
logP
10.60
Molar Refractivity
573.76
Admin
Created at
-
Updated at
26th Jul 2021