Structure Database (LMSD)
Common Name
GD1aa(d18:1/16:0)
Systematic Name
Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BE01
Formula
Exact Mass
Calculate m/z
1808.940781
Sum Composition
Status
Active (generated by computational methods)
3D model of GD1aa(d18:1/16:0)
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)
LTMLXOVVBQQWCF-ASZBYWCHSA-N
InChi (Click to copy)
InChI=1S/C82H144N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(95)46(86-56(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-114-76-67(108)65(106)69(53(39-90)117-76)120-78-68(109)74(125-82(80(112)113)35-49(97)58(84-44(4)93)73(124-82)61(102)51(99)37-88)70(54(40-91)118-78)121-75-59(85-45(5)94)71(122-77-66(107)64(105)62(103)52(38-89)116-77)63(104)55(119-75)42-115-81(79(110)111)34-48(96)57(83-43(3)92)72(123-81)60(101)50(98)36-87/h30,32,46-55,57-78,87-91,95-99,101-109H,6-29,31,33-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,100)(H,110,111)(H,112,113)/b32-30+/t46-,47+,48-,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-,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@]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@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[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
References
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1721.33
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
7.08
Molar Refractivity
451.39
Admin
Created at
-
Updated at
26th Jul 2021