Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504BL01
Formula
Exact Mass
Calculate m/z
2509.230999
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)
AQLAEWAWJVZLCM-DZMKJULKSA-N
InChi (Click to copy)
InChI=1S/C110H192N6O57/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(131)54(116-66(132)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)46-152-105-87(148)85(146)91(64(45-125)163-105)165-107-88(149)96(79(140)61(42-122)160-107)170-103-71(115-53(8)130)94(77(138)60(41-121)158-103)167-109-90(151)97(171-104-70(114-52(7)129)93(76(137)59(40-120)159-104)166-108-89(150)95(78(139)62(43-123)161-108)169-101-67(111-49(4)126)82(143)73(134)56(37-117)156-101)81(142)65(164-109)47-153-100-69(113-51(6)128)92(75(136)58(39-119)155-100)168-110-99(173-106-86(147)84(145)72(133)48(3)154-106)98(80(141)63(44-124)162-110)172-102-68(112-50(5)127)83(144)74(135)57(38-118)157-102/h33,35,48,54-65,67-110,117-125,131,133-151H,9-32,34,36-47H2,1-8H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b35-33+/t48-,54+,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-,107+,108+,109+,110+/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]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](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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
173
Rings
11
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
2324.15
Topological Polar Surface Area
987.10
Hydrogen Bond Donors
35
Hydrogen Bond Acceptors
57
logP
6.83
Molar Refractivity
615.67
Admin
Created at
-
Updated at
26th Jul 2021