Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AR05
Formula
Exact Mass
Calculate m/z
1825.033618
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)
WSCXTMKZVOZXMU-JCWMBJSWSA-N
InChi (Click to copy)
InChI=1S/C86H156N2O38/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-58(98)88-49(50(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-113-81-68(107)66(105)74(56(45-94)119-81)121-82-69(108)67(106)75(57(46-95)120-82)122-83-71(110)77(62(101)53(42-91)115-83)124-85-73(112)79(64(103)55(44-93)117-85)126-86-72(111)78(63(102)54(43-92)118-86)125-84-70(109)76(61(100)52(41-90)116-84)123-80-59(87-48(3)96)65(104)60(99)51(40-89)114-80/h36,38,49-57,59-86,89-95,97,99-112H,4-35,37,39-47H2,1-3H3,(H,87,96)(H,88,98)/b38-36+/t49-,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+/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]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1757.94
Topological Polar Surface Area
646.97
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.47
Molar Refractivity
465.38
Admin
Created at
-
Updated at
26th Jul 2021