Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BB04
Formula
Exact Mass
Calculate m/z
1967.071461
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)
HFEITVSJSRLDSR-QOCIHNRYSA-N
InChi (Click to copy)
InChI=1S/C91H162N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(109)95-52(53(106)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-123-86-74(118)71(115)78(59(45-100)127-86)131-88-75(119)72(116)77(60(46-101)128-88)130-84-64(93-50(4)104)81(69(113)57(43-98)124-84)134-89-76(120)83(136-91(90(121)122)40-54(107)63(92-49(3)103)82(135-91)66(110)55(108)41-96)79(61(47-102)129-89)132-85-65(94-51(5)105)80(68(112)58(44-99)125-85)133-87-73(117)70(114)67(111)56(42-97)126-87/h36,38,52-61,63-89,96-102,106-108,110-120H,6-35,37,39-48H2,1-5H3,(H,92,103)(H,93,104)(H,94,105)(H,95,109)(H,121,122)/b38-36+/t52-,53+,54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79-,80+,81+,82+,83+,84-,85-,86+,87-,88-,89-,91-/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
7
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1884.89
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
9.47
Molar Refractivity
497.06
Admin
Created at
-
Updated at
26th Jul 2021