Structure Database (LMSD)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601CR05
Formula
Exact Mass
Calculate m/z
2011.097676
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)
XQHGHFXXSSQBCV-BAZLMCGMSA-N
InChi (Click to copy)
InChI=1S/C93H166N4O42/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(111)96-53(54(108)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-126-88-76(121)73(118)80(60(46-102)130-88)134-90-77(122)74(119)79(61(47-103)131-90)133-86-66(94-51(3)106)83(71(116)58(44-100)127-86)137-91-78(123)85(139-93(92(124)125)41-55(109)65(97-64(112)49-105)84(138-93)68(113)56(110)42-98)81(62(48-104)132-91)135-87-67(95-52(4)107)82(70(115)59(45-101)128-87)136-89-75(120)72(117)69(114)57(43-99)129-89/h37,39,53-62,65-91,98-105,108-110,113-123H,5-36,38,40-50H2,1-4H3,(H,94,106)(H,95,107)(H,96,111)(H,97,112)(H,124,125)/b39-37+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,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-,90-,91-,93-/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)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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
139
Rings
7
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
1928.28
Topological Polar Surface Area
742.47
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
42
logP
9.51
Molar Refractivity
508.20
Admin
Created at
-
Updated at
26th Jul 2021