Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505CY01
Formula
Exact Mass
Calculate m/z
1680.918588
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)
XZAQRDCRWVYHDI-ABFOSCOSSA-N
InChi (Click to copy)
InChI=1S/C78H140N2O36/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(87)43(80-50(88)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-103-73-64(101)60(97)66(48(37-84)110-73)111-77-65(102)69(55(92)46(35-82)107-77)114-72-51(79-42(5)86)68(113-74-61(98)57(94)52(89)40(3)104-74)67(49(38-85)109-72)112-78-71(116-75-62(99)58(95)53(90)41(4)105-75)70(56(93)47(36-83)108-78)115-76-63(100)59(96)54(91)45(34-81)106-76/h30,32,40-41,43-49,51-78,81-85,87,89-102H,6-29,31,33-39H2,1-5H3,(H,79,86)(H,80,88)/b32-30+/t40-,41-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+,55+,56+,57-,58-,59+,60-,61+,62+,63-,64-,65-,66-,67-,68-,69+,70+,71-,72+,73-,74-,75-,76-,77+,78+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
7
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1601.96
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
8.84
Molar Refractivity
424.65
Admin
Created at
-
Updated at
26th Jul 2021