Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601BU05
Formula
Exact Mass
Calculate m/z
1995.102761
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)
OZMUALPDFRIMPW-SRQMUJQVSA-N
InChi (Click to copy)
InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-76(120)74(118)80(62(48-103)130-88)133-91-78(122)85(138-93(92(123)124)42-56(109)65(94-51(3)105)83(137-93)68(112)57(110)43-98)81(63(49-104)131-91)134-87-67(96-53(5)107)82(70(114)59(45-100)126-87)135-90-77(121)84(71(115)60(46-101)128-90)136-86-66(95-52(4)106)72(116)79(61(47-102)129-86)132-89-75(119)73(117)69(113)58(44-99)127-89/h38,40,54-63,65-91,98-104,108-110,112-122H,6-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(H,123,124)/b40-38+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,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](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
138
Rings
7
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1919.49
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
10.25
Molar Refractivity
506.30
Admin
Created at
-
Updated at
26th Jul 2021