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
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
Other Databases
PubChem CID
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