Structure Database (LMSD)
Systematic Name
NeuAcα2-6(NeuAcα2-3)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601AD08
Formula
Exact Mass
Calculate m/z
2109.134456
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)
RAWDNPDEBHMJBT-HSHNCVHHSA-N
InChi (Click to copy)
InChI=1S/C98H172N4O44/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(112)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-133-91-79(125)77(123)83(65(50-107)137-91)140-92-80(126)78(124)84(66(51-108)138-92)141-93-81(127)88(75(121)64(49-106)136-93)143-90-71(101-56(5)111)85(74(120)63(48-105)135-90)142-94-82(128)89(146-98(96(131)132)45-60(114)70(100-55(4)110)87(145-98)73(119)62(116)47-104)76(122)67(139-94)53-134-97(95(129)130)44-59(113)69(99-54(3)109)86(144-97)72(118)61(115)46-103/h20-21,40,42,57-67,69-94,103-108,112-116,118-128H,6-19,22-39,41,43-53H2,1-5H3,(H,99,109)(H,100,110)(H,101,111)(H,102,117)(H,129,130)(H,131,132)/b21-20-,42-40+/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@]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](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]4NC(=O)C)[C@H]3O)[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
146
Rings
7
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2027.08
Topological Polar Surface Area
779.77
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
44
logP
10.30
Molar Refractivity
533.15
Admin
Created at
-
Updated at
26th Jul 2021