Structure Database (LMSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506BJ03
Formula
Exact Mass
Calculate m/z
1794.002652
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)
ZUFVPGALLILXEC-LKASPTBASA-N
InChi (Click to copy)
InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105)72(53(41-91)117-80)119-84-71(110)77(74(55(43-93)118-84)120-78-57(85-46(4)94)63(102)60(99)50(38-88)113-78)124-83-70(109)76(62(101)52(40-90)115-83)123-79-58(86-47(5)95)75(122-81-67(106)64(103)59(98)45(3)112-81)73(54(42-92)116-79)121-82-68(107)65(104)61(100)51(39-89)114-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45-,48+,49-,50-,51-,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74+,75-,76+,77-,78+,79+,80-,81-,82+,83-,84+/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]3NC(=O)C)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
7
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1722.91
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
9.80
Molar Refractivity
456.61
Admin
Created at
-
Updated at
26th Jul 2021