Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601AE07
Formula
Exact Mass
Calculate m/z
2081.103156
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)
DXHPXFLDFUTXOG-AIGBZJRWSA-N
InChi (Click to copy)
InChI=1S/C96H168N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(115)100-55(56(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-131-89-77(123)75(121)81(64(49-106)135-89)137-90-78(124)76(122)82(65(50-107)136-90)138-91-79(125)86(72(118)61(46-103)133-91)140-88-69(99-54(5)110)83(71(117)60(45-102)132-88)139-92-80(126)87(73(119)62(47-104)134-92)144-96(94(129)130)43-58(113)68(98-53(4)109)85(143-96)74(120)63(48-105)141-95(93(127)128)42-57(112)67(97-52(3)108)84(142-95)70(116)59(114)44-101/h20-21,38,40,55-65,67-92,101-107,111-114,116-126H,6-19,22-37,39,41-51H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,115)(H,127,128)(H,129,130)/b21-20-,40-38+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86-,87-,88-,89+,90-,91+,92-,95+,96-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
7
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1992.48
Topological Polar Surface Area
779.77
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
48
logP
9.52
Molar Refractivity
523.92
Admin
Created at
-
Updated at
24th Aug 2021