Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601GF08
Formula
Exact Mass
Calculate m/z
1761.017573
Sum Composition
Status
Computationally Generated
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)
BFDJMQJWAJOFSL-JNHOKHBOSA-N
InChi (Click to copy)
InChI=1S/C85H152N2O35/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(97)87-52(53(94)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-111-80-70(106)68(104)73(58(47-91)116-80)117-82-71(107)76(65(101)56(45-89)113-82)120-79-61(86-51(4)93)75(119-81-69(105)67(103)62(98)50(3)112-81)74(59(48-92)115-79)118-83-72(108)78(66(102)57(46-90)114-83)122-85(84(109)110)43-54(95)63(99)77(121-85)64(100)55(96)44-88/h19-20,39,41,50,52-59,61-83,88-92,94-96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,86,93)(H,87,97)(H,109,110)/b20-19-,41-39+/t50-,52+,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+,85+/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=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/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1721.35
Topological Polar Surface Area
603.05
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
11.72
Molar Refractivity
454.65
Admin
Created at
-
Updated at
21st Jul 2021