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
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
Other Databases
PubChem CID
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