Structure Database (LMSD)
Common Name
GM1alpha(d18:1/24:0)
Systematic Name
Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601BM05
Formula
Exact Mass
Calculate m/z
1629.970562
Sum Composition
Status
Active (generated by computational methods)
3D model of GM1alpha(d18:1/24:0)
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)
HVMPRKADFZRXGH-JCVXOZGKSA-N
InChi (Click to copy)
InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(92)82-50(51(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-104-75-68(100)65(97)71(55(44-85)107-75)111-77-69(101)66(98)70(56(45-86)108-77)110-74-60(81-49(4)88)72(112-76-67(99)64(96)62(94)54(43-84)106-76)63(95)57(109-74)47-105-79(78(102)103)41-52(90)59(80-48(3)87)73(113-79)61(93)53(91)42-83/h37,39,50-57,59-77,83-86,89-91,93-101H,5-36,38,40-47H2,1-4H3,(H,80,87)(H,81,88)(H,82,92)(H,102,103)/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
113
Rings
5
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1605.75
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
11.03
Molar Refractivity
423.33
Admin
Created at
-
Updated at
26th Jul 2021