Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601BZ03
Formula
Exact Mass
Calculate m/z
1792.982251
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
HWKOUKXLDJPLCX-WSIPSFQKSA-N
InChi (Click to copy)
InChI=1S/C83H148N4O37/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-57(100)86-48(49(97)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)45-113-79-68(108)66(106)72(54(41-91)116-79)120-80-69(109)67(107)71(55(42-92)117-80)119-78-61(85-47(4)96)74(64(104)53(40-90)115-78)122-81-70(110)76(73(56(43-93)118-81)121-77-60(84-46(3)95)65(105)63(103)52(39-89)114-77)124-83(82(111)112)37-50(98)59(87-58(101)44-94)75(123-83)62(102)51(99)38-88/h33,35,48-56,59-81,88-94,97-99,102-110H,5-32,34,36-45H2,1-4H3,(H,84,95)(H,85,96)(H,86,100)(H,87,101)(H,111,112)/b35-33+/t48-,49+,50-,51+,52+,53+,54+,55+,56+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77-,78-,79+,80-,81-,83-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1723.69
Topological Polar Surface Area
661.25
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
8.41
Molar Refractivity
454.05
Admin
Created at
-
Updated at
26th Jul 2021