Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0504AZ04
Formula
Exact Mass
Calculate m/z
2333.224061
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)
XFXMQBHRBWHOMQ-DUKQHXSRSA-N
InChi (Click to copy)
InChI=1S/C106H188N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(122)110-56(57(121)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)49-142-100-86(139)83(136)89(64(48-117)152-100)154-103-87(140)93(77(130)63(47-116)149-103)158-98-68(108-54(6)119)91(75(128)61(45-114)147-98)155-104-88(141)94(159-99-69(109-55(7)120)92(76(129)62(46-115)148-99)157-106-96(82(135)73(126)59(43-112)151-106)161-102-85(138)80(133)71(124)52(4)145-102)78(131)65(153-104)50-143-97-67(107-53(5)118)90(74(127)60(44-113)146-97)156-105-95(81(134)72(125)58(42-111)150-105)160-101-84(137)79(132)70(123)51(3)144-101/h38,40,51-52,56-65,67-106,111-117,121,123-141H,8-37,39,41-50H2,1-7H3,(H,107,118)(H,108,119)(H,109,120)(H,110,122)/b40-38+/t51-,52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+,95-,96-,97-,98+,99+,100-,101-,102-,103+,104+,105+,106+/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]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[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](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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
161
Rings
10
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2197.85
Topological Polar Surface Area
867.91
Hydrogen Bond Donors
31
Hydrogen Bond Acceptors
51
logP
10.09
Molar Refractivity
582.59
Admin
Created at
-
Updated at
26th Jul 2021