Structure Database (LMSD)
Common Name
GD1a (NeuAc/NeuGc)(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BV01
Formula
Exact Mass
Calculate m/z
1824.935696
Sum Composition
Status
Active (generated by computational methods)
3D model of GD1a (NeuAc/NeuGc)(d18:1/16:0)
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
String Representations
InChiKey (Click to copy)
KJKFRHYWFZWSIA-MUROLYDPSA-N
InChi (Click to copy)
InChI=1S/C82H144N4O40/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(96)45(85-55(101)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-115-76-65(108)64(107)68(53(39-91)118-76)120-78-67(110)74(126-82(80(113)114)34-48(98)58(86-56(102)41-93)72(124-82)61(104)50(100)36-88)69(54(40-92)119-78)121-75-59(84-44(4)95)70(62(105)51(37-89)116-75)122-77-66(109)73(63(106)52(38-90)117-77)125-81(79(111)112)33-47(97)57(83-43(3)94)71(123-81)60(103)49(99)35-87/h29,31,45-54,57-78,87-93,96-100,103-110H,5-28,30,32-42H2,1-4H3,(H,83,94)(H,84,95)(H,85,101)(H,86,102)(H,111,112)(H,113,114)/b31-29+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,57+,58+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74+,75-,76+,77-,78-,81-,82-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1730.12
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
40
logP
6.34
Molar Refractivity
453.29
Admin
Created at
-
Updated at
26th Jul 2021