Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DM04
Formula
Exact Mass
Calculate m/z
1951.076546
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KWLAFISCUGIHKP-RCPVEJDTSA-N
InChi (Click to copy)
InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(107)95-53(54(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-122-86-75(117)73(115)78(59(45-99)128-86)130-88-76(118)82(70(112)61(129-88)48-123-84-64(93-51(5)102)71(113)68(110)57(43-97)125-84)133-85-65(94-52(6)103)81(79(60(46-100)127-85)131-87-74(116)72(114)66(108)49(3)124-87)132-89-77(119)83(69(111)58(44-98)126-89)135-91(90(120)121)41-55(105)63(92-50(4)101)80(134-91)67(109)56(106)42-96/h37,39,49,53-61,63-89,96-100,104-106,108-119H,7-36,38,40-48H2,1-6H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,120,121)/b39-37+/t49-,53+,54-,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85+,86-,87-,88+,89+,91+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1876.10
Topological Polar Surface Area
702.01
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
10.21
Molar Refractivity
495.16
Admin
Created at
-
Updated at
26th Jul 2021