Structure Database (LMSD)
Systematic Name
Fucα1-3GlcNAcβ1-3Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506BI02
Formula
Exact Mass
Calculate m/z
1603.918527
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)
FSJNKUCEARDMHH-WDFYIFRVSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-63(97)61(95)66(50(39-83)105-73)107-76-65(99)70(67(51(40-84)106-76)108-71-53(77-43(4)85)59(93)56(90)47(36-80)102-71)111-75-64(98)69(58(92)49(38-82)104-75)110-72-54(78-44(5)86)68(57(91)48(37-81)103-72)109-74-62(96)60(94)55(89)42(3)101-74/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42-,45+,46-,47-,48-,49-,50-,51-,53-,54-,55-,56+,57-,58+,59-,60-,61-,62+,63-,64-,65-,66-,67+,68-,69+,70-,71+,72+,73-,74-,75-,76+/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](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
111
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1552.92
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
9.48
Molar Refractivity
411.70
Admin
Created at
-
Updated at
26th Jul 2021