Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601AE06
Formula
Exact Mass
Calculate m/z
2111.150106
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
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
JLINKBOCTQJUTD-LCZABUAMSA-N
InChi (Click to copy)
InChI=1S/C98H174N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-133-91-79(125)77(123)83(66(51-108)137-91)139-92-80(126)78(124)84(67(52-109)138-92)140-93-81(127)88(74(120)63(48-105)135-93)142-90-71(101-56(5)112)85(73(119)62(47-104)134-90)141-94-82(128)89(75(121)64(49-106)136-94)146-98(96(131)132)45-60(115)70(100-55(4)111)87(145-98)76(122)65(50-107)143-97(95(129)130)44-59(114)69(99-54(3)110)86(144-97)72(118)61(116)46-103/h40,42,57-67,69-94,103-109,113-116,118-128H,6-39,41,43-53H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,129,130)(H,131,132)/b42-40+/t57-,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-,97+,98-/m0/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]4O[C@H](CO)[C@H](O)[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[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
146
Rings
7
Aromatic Rings
0
Rotatable Bonds
70
Van der Waals Molecular Volume
2029.72
Topological Polar Surface Area
779.77
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
48
logP
10.52
Molar Refractivity
533.24
Admin
Created at
-
Updated at
24th Aug 2021