Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AH06
Formula
Exact Mass
Calculate m/z
2138.19739
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PEJBPQMLIGJGCQ-CMMNPWMWSA-N
InChi (Click to copy)
InChI=1S/C100H179N5O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(118)105-58(59(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-133-97-83(129)81(127)89(65(50-111)140-97)145-100-86(132)92(148-99-85(131)91(76(122)63(48-109)138-99)147-96-72(104-57(6)116)90(75(121)62(47-108)137-96)146-95-70(102-55(4)114)79(125)74(120)61(46-107)136-95)77(123)67(142-100)53-134-93-71(103-56(5)115)80(126)87(64(49-110)139-93)144-98-84(130)82(128)88(66(51-112)141-98)143-94-69(101-54(3)113)78(124)73(119)60(45-106)135-94/h41,43,58-67,69-100,106-112,117,119-132H,7-40,42,44-53H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,118)/b43-41+/t58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,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-,95+,96-,97+,98-,99+,100-/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]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[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
References
Calculated Physicochemical Properties
Heavy Atoms
148
Rings
8
Aromatic Rings
0
Rotatable Bonds
68
Van der Waals Molecular Volume
2056.81
Topological Polar Surface Area
754.80
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
43
logP
11.22
Molar Refractivity
545.10
Admin
Created at
-
Updated at
21st Jul 2021