Structure Database (LMSD)
Systematic Name
NeuAcα2-6GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601EK08
Formula
Exact Mass
Calculate m/z
1493.933387
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
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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)
PTLBPFYZDKQWKO-ZANDDMJFSA-N
InChi (Click to copy)
InChI=1S/C75H135N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(87)78-51(52(84)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)47-97-72-66(93)64(91)69(55(45-80)99-72)103-73-67(94)65(92)68(56(46-81)100-73)102-71-60(77-50(4)83)63(90)62(89)57(101-71)48-98-75(74(95)96)43-53(85)59(76-49(3)82)70(104-75)61(88)54(86)44-79/h19-20,39,41,51-57,59-73,79-81,84-86,88-94H,5-18,21-38,40,42-48H2,1-4H3,(H,76,82)(H,77,83)(H,78,87)(H,95,96)/b20-19-,41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,75+/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
104
Rings
4
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1502.32
Topological Polar Surface Area
469.71
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
26
logP
12.04
Molar Refractivity
396.79
Admin
Created at
-
Updated at
26th Jul 2021