Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BB04
Formula
Exact Mass
Calculate m/z
1717.002591
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)
MZHVCPWYAKABLI-LCVQXSBYSA-N
InChi (Click to copy)
InChI=1S/C82H148N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(97)86-50(51(96)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)46-108-80-69(105)67(103)72(55(43-90)112-80)115-81-70(106)68(104)73(56(44-91)113-81)116-82-71(107)76(74(57(45-92)114-82)117-77-59(83-47(3)93)65(101)62(98)52(40-87)109-77)119-79-61(85-49(5)95)75(64(100)54(42-89)111-79)118-78-60(84-48(4)94)66(102)63(99)53(41-88)110-78/h36,38,50-57,59-82,87-92,96,98-107H,6-35,37,39-46H2,1-5H3,(H,83,93)(H,84,94)(H,85,95)(H,86,97)/b38-36+/t50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77-,78+,79-,80+,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1673.87
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.44
Molar Refractivity
443.66
Admin
Created at
-
Updated at
26th Jul 2021