Structure Database (LMSD)
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0506AW08
Formula
Exact Mass
Calculate m/z
1673.001528
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PQYROALRSXSOPK-IUULYTLPSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)111-78)112-81-71(104)76(63(96)55(45-87)108-81)116-82-70(103)75(62(95)54(44-86)109-82)115-77-59(83-50(4)90)74(114-79-67(100)64(97)60(93)49(3)106-79)73(57(47-89)110-77)113-80-68(101)65(98)61(94)53(43-85)107-80/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61+,62+,63+,64-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78-,79-,80+,81+,82-/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](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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1645.72
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
12.23
Molar Refractivity
436.94
Admin
Created at
-
Updated at
26th Jul 2021