Structure Database (LMSD)
Systematic Name
Fucα1-2(GalNAcα1-3)Galβ1-4GlcNAcβ1-6(Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505EI03
Formula
Exact Mass
Calculate m/z
2362.214225
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)
QBGFJNOWYPGLNL-HRKDRCNNSA-N
InChi (Click to copy)
InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(125)111-55(56(124)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-144-101-86(141)83(138)92(64(47-119)154-101)158-104-87(142)93(74(129)59(42-114)149-104)160-99-70(110-54(7)123)80(135)90(63(46-118)153-99)157-105-88(143)94(161-100-69(109-53(6)122)79(134)89(62(45-117)152-100)156-103-85(140)82(137)73(128)58(41-113)148-103)76(131)65(155-105)49-145-97-68(108-52(5)121)78(133)91(61(44-116)151-97)159-106-96(163-102-84(139)81(136)71(126)50(3)146-102)95(75(130)60(43-115)150-106)162-98-67(107-51(4)120)77(132)72(127)57(40-112)147-98/h36,38,50,55-65,67-106,112-119,124,126-143H,8-35,37,39-49H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b38-36+/t50-,55+,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]4O[C@H](CO[C@@H]5O[C@H](CO)[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](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[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
163
Rings
10
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2215.00
Topological Polar Surface Area
897.01
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
52
logP
8.71
Molar Refractivity
586.86
Admin
Created at
-
Updated at
26th Jul 2021