Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601FM06
Formula
Exact Mass
Calculate m/z
2169.191971
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)
KHHGPMSNKJDSAU-IPPVMSKPSA-N
InChi (Click to copy)
InChI=1S/C101H180N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(119)105-58(59(116)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-135-95-82(130)80(128)86(67(52-112)142-95)143-97-83(131)89(75(123)63(48-108)138-97)146-93-70(103-56(5)114)78(126)85(66(51-111)141-93)144-99-92(148-96-81(129)79(127)72(120)54(3)136-96)91(77(125)65(50-110)140-99)147-94-71(104-57(6)115)87(74(122)62(47-107)137-94)145-98-84(132)90(76(124)64(49-109)139-98)150-101(100(133)134)45-60(117)69(102-55(4)113)88(149-101)73(121)61(118)46-106/h41,43,54,58-67,69-99,106-112,116-118,120-132H,7-40,42,44-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,119)(H,133,134)/b43-41+/t54-,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+,101+/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](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]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[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
150
Rings
8
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2080.69
Topological Polar Surface Area
783.23
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
45
logP
11.32
Molar Refractivity
549.31
Admin
Created at
-
Updated at
26th Jul 2021