Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CV04
Formula
Exact Mass
Calculate m/z
1909.029596
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)
XVAMPHKFXZBKMJ-NMLCOPRUSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-61(107)91-51(52(102)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)48-121-82-71(114)70(113)74(59(45-97)124-82)126-84-73(116)80(132-88(86(119)120)39-53(103)63(89-49(3)100)77(129-88)66(109)55(105)41-93)75(60(46-98)125-84)127-81-65(90-50(4)101)76(68(111)57(43-95)122-81)128-83-72(115)79(69(112)58(44-96)123-83)131-87(85(117)118)40-54(104)64(92-62(108)47-99)78(130-87)67(110)56(106)42-94/h35,37,51-60,63-84,93-99,102-106,109-116H,5-34,36,38-48H2,1-4H3,(H,89,100)(H,90,101)(H,91,107)(H,92,108)(H,117,118)(H,119,120)/b37-35+/t51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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](NC(=O)CO)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
132
Rings
6
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1833.92
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
40
logP
8.68
Molar Refractivity
480.99
Admin
Created at
-
Updated at
26th Jul 2021