Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601GI01
Formula
Exact Mass
Calculate m/z
2029.035471
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JDDSWVRXKXKBIR-FIMJBOCPSA-N
InChi (Click to copy)
InChI=1S/C91H160N4O45/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(106)48(95-58(109)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-125-85-71(119)69(117)75(55(40-100)131-85)133-89-74(122)82(77(57(42-102)132-89)134-83-60(93-46(5)104)67(115)64(112)52(37-97)127-83)138-87-72(120)80(65(113)53(38-98)128-87)137-84-61(94-47(6)105)79(136-86-70(118)68(116)62(110)44(3)126-86)76(56(41-101)130-84)135-88-73(121)81(66(114)54(39-99)129-88)140-91(90(123)124)35-50(107)59(92-45(4)103)78(139-91)63(111)51(108)36-96/h31,33,44,48-57,59-89,96-102,106-108,110-122H,7-30,32,34-43H2,1-6H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,123,124)/b33-31+/t44-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64+,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+,91+/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
140
Rings
8
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1907.69
Topological Polar Surface Area
783.23
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
45
logP
7.41
Molar Refractivity
503.14
Admin
Created at
-
Updated at
26th Jul 2021