Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502BB05
Formula
Exact Mass
Calculate m/z
1745.033891
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)
OLFWIITUOBCLTD-SLZDFXRASA-N
InChi (Click to copy)
InChI=1S/C84H152N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(98)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-110-82-71(107)69(105)74(57(45-92)114-82)117-83-72(108)70(106)75(58(46-93)115-83)118-84-73(109)78(76(59(47-94)116-84)119-79-61(85-49(3)95)67(103)64(100)54(42-89)111-79)121-81-63(87-51(5)97)77(66(102)56(44-91)113-81)120-80-62(86-50(4)96)68(104)65(101)55(43-90)112-80/h38,40,52-59,61-84,89-94,98,100-109H,6-37,39,41-48H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,99)/b40-38+/t52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79-,80+,81-,82+,83-,84+/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1708.47
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.22
Molar Refractivity
452.90
Admin
Created at
-
Updated at
26th Jul 2021