Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BZ01
Formula
Exact Mass
Calculate m/z
1736.919651
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)
NHQDPKUBBFOTEH-SGPVRKRJSA-N
InChi (Click to copy)
InChI=1S/C79H140N4O37/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(93)44(82-53(96)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)41-109-75-64(104)62(102)68(50(37-87)112-75)116-76-65(105)63(103)67(51(38-88)113-76)115-74-57(81-43(4)92)70(60(100)49(36-86)111-74)118-77-66(106)72(69(52(39-89)114-77)117-73-56(80-42(3)91)61(101)59(99)48(35-85)110-73)120-79(78(107)108)33-46(94)55(83-54(97)40-90)71(119-79)58(98)47(95)34-84/h29,31,44-52,55-77,84-90,93-95,98-106H,5-28,30,32-41H2,1-4H3,(H,80,91)(H,81,92)(H,82,96)(H,83,97)(H,107,108)/b31-29+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,55+,56+,57+,58+,59-,60-,61+,62+,63+,64+,65+,66+,67-,68+,69-,70+,71+,72+,73-,74-,75+,76-,77-,79-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1654.49
Topological Polar Surface Area
661.25
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
6.85
Molar Refractivity
435.58
Admin
Created at
-
Updated at
26th Jul 2021