Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505CY03
Formula
Exact Mass
Calculate m/z
1736.981188
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)
KDQGUDWATTZOGT-XAWPFBOLSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O36/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-54(92)84-47(48(91)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-107-77-68(105)64(101)70(52(41-88)114-77)115-81-69(106)73(59(96)50(39-86)111-81)118-76-55(83-46(5)90)72(117-78-65(102)61(98)56(93)44(3)108-78)71(53(42-89)113-76)116-82-75(120-79-66(103)62(99)57(94)45(4)109-79)74(60(97)51(40-87)112-82)119-80-67(104)63(100)58(95)49(38-85)110-80/h34,36,44-45,47-53,55-82,85-89,91,93-106H,6-33,35,37-43H2,1-5H3,(H,83,90)(H,84,92)/b36-34+/t44-,45-,47+,48-,49-,50-,51-,52-,53-,55-,56-,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+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1671.16
Topological Polar Surface Area
606.51
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
10.40
Molar Refractivity
443.11
Admin
Created at
-
Updated at
26th Jul 2021