Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AZ03
Formula
Exact Mass
Calculate m/z
2093.076668
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)
PIRJBZUYGVQINL-LGMBCJMZSA-N
InChi (Click to copy)
InChI=1S/C94H168N2O48/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-58(108)96-47(48(107)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)45-127-87-70(119)68(117)78(56(43-104)135-87)137-88-71(120)69(118)79(57(44-105)136-88)138-89-73(122)81(62(111)51(38-99)129-89)140-91-75(124)83(64(113)53(40-101)131-91)142-93-77(126)85(66(115)55(42-103)133-93)144-94-76(125)84(65(114)54(41-102)134-94)143-92-74(123)82(63(112)52(39-100)132-92)141-90-72(121)80(61(110)50(37-98)130-90)139-86-59(95-46(3)106)67(116)60(109)49(36-97)128-86/h32,34,47-57,59-94,97-105,107,109-126H,4-31,33,35-45H2,1-3H3,(H,95,106)(H,96,108)/b34-32+/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,59+,60-,61-,62-,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+,90+,91+,92+,93+,94+/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](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
9
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1959.52
Topological Polar Surface Area
809.41
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
48
logP
7.99
Molar Refractivity
518.28
Admin
Created at
-
Updated at
26th Jul 2021