Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AL06
Formula
Exact Mass
Calculate m/z
1773.065191
Sum Composition
Status
Computationally Generated
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)
CHGSCGQNUNYJQE-CTHRKYPZSA-N
InChi (Click to copy)
InChI=1S/C86H156N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(100)90-54(55(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-112-84-74(109)73(108)77(60(48-95)118-84)120-86-76(111)80(70(105)61(119-86)50-113-81-63(87-51(3)96)71(106)66(101)56(44-91)114-81)123-85-75(110)79(69(104)59(47-94)117-85)122-83-65(89-53(5)98)78(68(103)58(46-93)116-83)121-82-64(88-52(4)97)72(107)67(102)57(45-92)115-82/h40,42,54-61,63-86,91-95,99,101-111H,6-39,41,43-50H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,100)/b42-40+/t54-,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-/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
123
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1743.07
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
12.00
Molar Refractivity
462.13
Admin
Created at
-
Updated at
26th Jul 2021