Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601CN06
Formula
Exact Mass
Calculate m/z
1820.054687
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)
PCQPEVZBPQNUIG-OIGVEKSWSA-N
InChi (Click to copy)
InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-61(101)89-53(54(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-73(111)71(109)75(59(47-94)119-82)121-84-74(112)79(126-87(86(113)114)43-55(99)63(90-62(102)49-96)78(125-87)66(104)56(100)44-91)76(60(48-95)120-84)122-81-64(88-52(4)97)77(68(106)58(46-93)117-81)123-85-80(70(108)67(105)57(45-92)118-85)124-83-72(110)69(107)65(103)51(3)116-83/h39,41,51,53-60,63-85,91-96,98-100,103-112H,5-38,40,42-50H2,1-4H3,(H,88,97)(H,89,101)(H,90,102)(H,113,114)/b41-39+/t51-,53+,54-,55+,56-,57-,58-,59-,60-,63-,64-,65-,66-,67+,68+,69-,70+,71-,72+,73-,74-,75-,76+,77-,78-,79-,80-,81+,82-,83-,84+,85+,87+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[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
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1775.74
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
11.35
Molar Refractivity
468.25
Admin
Created at
-
Updated at
26th Jul 2021