Structure Database (LMSD)
Common Name
Neu5Ac)GD1a(d18:1/18:0)
Systematic Name
KDNα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601CB02
Formula
Exact Mass
Calculate m/z
1795.945532
Sum Composition
Status
Active (generated by computational methods)
3D model of Neu5Ac)GD1a(d18:1/18:0)
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)
KDNCYMNUZOIVNN-OIEAWQKQSA-N
InChi (Click to copy)
InChI=1S/C82H145N3O39/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-56(99)85-46(47(94)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43-113-76-65(106)64(105)68(54(41-90)116-76)118-78-67(108)74(124-81(79(109)110)35-48(95)57(83-44(3)92)71(121-81)60(101)50(97)37-86)69(55(42-91)117-78)119-75-58(84-45(4)93)70(62(103)52(39-88)114-75)120-77-66(107)73(63(104)53(40-89)115-77)123-82(80(111)112)36-49(96)59(100)72(122-82)61(102)51(98)38-87/h31,33,46-55,57-78,86-91,94-98,100-108H,5-30,32,34-43H2,1-4H3,(H,83,92)(H,84,93)(H,85,99)(H,109,110)(H,111,112)/b33-31+/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@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](O)[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)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1712.97
Topological Polar Surface Area
689.68
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
7.72
Molar Refractivity
449.03
Admin
Created at
-
Updated at
26th Jul 2021