Structure Database (LMSD)
Common Name
GM1alpha(d18:1/22:0)
Systematic Name
Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BM04
Formula
Exact Mass
Calculate m/z
1601.939262
Sum Composition
Status
Active (generated by computational methods)
3D model of GM1alpha(d18:1/22:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XCSMUEGEBILWQU-PCZPUVTKSA-N
InChi (Click to copy)
InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(90)80-48(49(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-102-73-66(98)63(95)69(53(42-83)105-73)109-75-67(99)64(96)68(54(43-84)106-75)108-72-58(79-47(4)86)70(110-74-65(97)62(94)60(92)52(41-82)104-74)61(93)55(107-72)45-103-77(76(100)101)39-50(88)57(78-46(3)85)71(111-77)59(91)51(89)40-81/h35,37,48-55,57-75,81-84,87-89,91-99H,5-34,36,38-45H2,1-4H3,(H,78,85)(H,79,86)(H,80,90)(H,100,101)/b37-35+/t48-,49+,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72-,73+,74-,75-,77+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
111
Rings
5
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1571.15
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
10.25
Molar Refractivity
414.10
Admin
Created at
-
Updated at
26th Jul 2021