Structure Database (LMSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0505CT08
Formula
Exact Mass
Calculate m/z
2444.292475
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)
IAQAZIFVONBUGE-JHVUVZBNSA-N
InChi (Click to copy)
InChI=1S/C112H197N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-72(132)117-61(62(131)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-150-107-90(146)88(144)97(71(54-126)160-107)163-111-93(149)100(81(137)66(49-121)155-111)167-105-75(115-59(6)129)85(141)95(69(52-124)158-105)161-109-91(147)98(79(135)64(47-119)153-109)165-104-74(114-58(5)128)84(140)94(68(51-123)157-104)162-110-92(148)99(80(136)65(48-120)154-110)166-106-76(116-60(7)130)86(142)96(70(53-125)159-106)164-112-102(169-108-89(145)87(143)77(133)56(3)151-108)101(82(138)67(50-122)156-112)168-103-73(113-57(4)127)83(139)78(134)63(46-118)152-103/h22-23,42,44,56,61-71,73-112,118-126,131,133-149H,8-21,24-41,43,45-55H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b23-22-,44-42+/t56-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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+,107-,108-,109+,110+,111+,112+/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](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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
169
Rings
10
Aromatic Rings
0
Rotatable Bonds
72
Van der Waals Molecular Volume
2316.16
Topological Polar Surface Area
897.01
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
52
logP
10.82
Molar Refractivity
614.47
Admin
Created at
-
Updated at
26th Jul 2021