Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601GH06
Formula
Exact Mass
Calculate m/z
1966.112597
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)
NACKNJVEVROLBK-QJQJPENJSA-N
InChi (Click to copy)
InChI=1S/C93H167N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(108)96-55(56(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-123-87-75(117)73(115)79(62(49-101)129-87)130-89-77(119)84(70(112)60(47-99)125-89)134-90-76(118)83(69(111)59(46-98)126-90)133-86-66(95-54(5)104)82(132-88-74(116)72(114)67(109)52(3)124-88)80(63(50-102)128-86)131-91-78(120)85(71(113)61(48-100)127-91)136-93(92(121)122)44-57(106)65(94-53(4)103)81(135-93)68(110)58(107)45-97/h40,42,52,55-63,65-91,97-102,105-107,109-120H,6-39,41,43-51H2,1-5H3,(H,94,103)(H,95,104)(H,96,108)(H,121,122)/b42-40+/t52-,55+,56-,57+,58-,59-,60-,61-,62-,63-,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+,90-,91+,93+/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](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
136
Rings
7
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1902.34
Topological Polar Surface Area
693.14
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
11.63
Molar Refractivity
502.03
Admin
Created at
-
Updated at
26th Jul 2021