Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0504AP03
Formula
Exact Mass
Calculate m/z
1997.082026
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)
XBDKQXZZEIUHDN-PPHDSPFCSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)73(118)78(59(45-103)131-88)132-90-76(121)81(68(113)56(42-100)128-90)135-86-62(94-49(5)105)79(66(111)54(40-98)126-86)133-91-77(122)82(69(114)57(43-101)129-91)136-87-63(95-50(6)106)80(67(112)55(41-99)127-87)134-92-84(138-89-74(119)72(117)64(109)47(3)124-89)83(70(115)58(44-102)130-92)137-85-61(93-48(4)104)71(116)65(110)53(39-97)125-85/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47-,51+,52-,53-,54-,55-,56-,57-,58-,59-,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+/m1/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](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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[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
138
Rings
8
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1901.26
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
9.48
Molar Refractivity
503.89
Admin
Created at
-
Updated at
26th Jul 2021