Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601GA01
Formula
Exact Mass
Calculate m/z
2597.247044
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)
BOWBSVGFYVWBKL-KEUMRXPRSA-N
InChi (Click to copy)
InChI=1S/C113H196N6O60/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-56(134)55(119-68(137)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-158-106-88(152)86(150)95(66(46-128)168-106)172-108-89(153)97(77(141)60(40-122)162-108)174-104-72(117-53(7)132)83(147)92(64(44-126)166-104)170-109-90(154)98(175-105-73(118-54(8)133)84(148)93(65(45-127)167-105)171-110-91(155)99(78(142)61(41-123)163-110)179-113(112(156)157)37-57(135)69(114-50(4)129)96(178-113)75(139)58(136)38-120)80(144)67(169-109)48-159-102-71(116-52(6)131)82(146)94(63(43-125)165-102)173-111-101(177-107-87(151)85(149)74(138)49(3)160-107)100(79(143)62(42-124)164-111)176-103-70(115-51(5)130)81(145)76(140)59(39-121)161-103/h33,35,49,55-67,69-111,120-128,134-136,138-155H,9-32,34,36-48H2,1-8H3,(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,137)(H,156,157)/b35-33+/t49-,55+,56-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,111+,113+/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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
11
Aromatic Rings
0
Rotatable Bonds
70
Van der Waals Molecular Volume
2399.78
Topological Polar Surface Area
1044.63
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
60
logP
6.32
Molar Refractivity
633.39
Admin
Created at
-
Updated at
26th Jul 2021