Structure Database (LMSD)
Systematic Name
Galβ1-3(Fucα2-3GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BJ03
Formula
Exact Mass
Calculate m/z
1794.002652
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)
RGELFTQNQAUEBN-LAMPDZQVSA-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(96)87-48(49(95)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-111-81-69(107)66(104)72(53(41-91)117-81)121-83-70(108)67(105)73(54(42-92)118-83)122-84-71(109)76(62(100)52(40-90)116-84)124-80-58(86-47(5)94)75(123-82-68(106)64(102)60(98)50(38-88)115-82)63(101)55(119-80)44-112-79-57(85-46(4)93)74(61(99)51(39-89)114-79)120-77-65(103)59(97)45(3)113-78(77)110/h34,36,45,48-55,57-84,88-92,95,97-110H,6-33,35,37-44H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/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+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([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
40
logP
9.80
Molar Refractivity
456.61
Admin
Created at
-
Updated at
4th Aug 2021