Structure Database (LMSD)
Systematic Name
Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0506AM08
Formula
Exact Mass
Calculate m/z
1730.022992
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)
OOXVTWBAAZDIRH-GJAIARJASA-N
InChi (Click to copy)
InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(96)87-52(53(95)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-109-81-72(106)69(103)77(57(46-91)114-81)119-84-74(108)78(120-82-71(105)68(102)64(98)55(44-89)112-82)65(99)59(116-84)49-110-79-62(86-51(4)94)67(101)75(56(45-90)113-79)118-83-73(107)70(104)76(58(47-92)115-83)117-80-61(85-50(3)93)66(100)63(97)54(43-88)111-80/h19-20,39,41,52-59,61-84,88-92,95,97-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,93)(H,86,94)(H,87,96)/b20-19-,41-39+/t52-,53+,54+,55+,56+,57+,58+,59+,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]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[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]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1697.47
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.63
Molar Refractivity
450.44
Admin
Created at
-
Updated at
26th Jul 2021