Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FM04
Formula
Exact Mass
Calculate m/z
2113.129371
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)
MNUCBUDALNWDBS-XZXCGRFISA-N
InChi (Click to copy)
InChI=1S/C97H172N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(115)101-54(55(112)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)49-131-91-78(126)76(124)82(63(48-108)138-91)139-93-79(127)85(71(119)59(44-104)134-93)142-89-66(99-52(5)110)74(122)81(62(47-107)137-89)140-95-88(144-92-77(125)75(123)68(116)50(3)132-92)87(73(121)61(46-106)136-95)143-90-67(100-53(6)111)83(70(118)58(43-103)133-90)141-94-80(128)86(72(120)60(45-105)135-94)146-97(96(129)130)41-56(113)65(98-51(4)109)84(145-97)69(117)57(114)42-102/h37,39,50,54-63,65-95,102-108,112-114,116-128H,7-36,38,40-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,115)(H,129,130)/b39-37+/t50-,54+,55-,56+,57-,58-,59-,60-,61-,62-,63-,65-,66-,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+,97+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
146
Rings
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2011.49
Topological Polar Surface Area
783.23
Hydrogen Bond Donors
28
Hydrogen Bond Acceptors
45
logP
9.76
Molar Refractivity
530.84
Admin
Created at
-
Updated at
26th Jul 2021