Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601GF05
Formula
Exact Mass
Calculate m/z
1735.001923
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)
WFFRNOPKWGMUPL-MBUXQCAJSA-N
InChi (Click to copy)
InChI=1S/C83H150N2O35/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(92)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-109-78-68(104)66(102)71(56(45-89)114-78)115-80-69(105)74(63(99)54(43-87)111-80)118-77-59(84-49(4)91)73(117-79-67(103)65(101)60(96)48(3)110-79)72(57(46-90)113-77)116-81-70(106)76(64(100)55(44-88)112-81)120-83(82(107)108)41-52(93)61(97)75(119-83)62(98)53(94)42-86/h37,39,48,50-57,59-81,86-90,92-94,96-106H,5-36,38,40-47H2,1-4H3,(H,84,91)(H,85,95)(H,107,108)/b39-37+/t48-,50+,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+,83+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1689.39
Topological Polar Surface Area
603.05
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
11.17
Molar Refractivity
445.51
Admin
Created at
-
Updated at
26th Jul 2021