Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0504BJ06
Formula
Exact Mass
Calculate m/z
2446.308125
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)
YFVQHTWEXYLUHJ-FVMFIAJFSA-N
InChi (Click to copy)
InChI=1S/C112H199N5O52/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(131)117-61(62(130)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-150-107-91(146)89(144)95(70(53-125)160-107)162-109-92(147)100(84(139)68(51-123)157-109)167-105-76(116-60(7)129)98(82(137)67(50-122)155-105)164-111-94(149)101(168-106-75(115-59(6)128)97(81(136)66(49-121)156-106)163-110-93(148)99(83(138)69(52-124)158-110)166-104-73(113-57(4)126)86(141)78(133)63(46-118)154-104)85(140)71(161-111)55-151-103-74(114-58(5)127)96(80(135)65(48-120)153-103)165-112-102(88(143)79(134)64(47-119)159-112)169-108-90(145)87(142)77(132)56(3)152-108/h42,44,56,61-71,73-112,118-125,130,132-149H,8-41,43,45-55H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,131)/b44-42+/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](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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
169
Rings
10
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2318.80
Topological Polar Surface Area
897.01
Hydrogen Bond Donors
32
Hydrogen Bond Acceptors
52
logP
11.05
Molar Refractivity
614.56
Admin
Created at
-
Updated at
26th Jul 2021