Structure Database (LMSD)
Systematic Name
Galβ1-3(NeuAcα2-6)(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DS02
Formula
Exact Mass
Calculate m/z
1691.934572
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)
WIKRQGDGFQOENU-ZJGJOAQVSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O35/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(92)82-46(47(89)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-106-74-66(102)63(99)68(52(40-86)111-74)113-77-67(103)72(60(96)51(39-85)110-77)116-73-56(81-45(5)88)71(115-76-65(101)62(98)59(95)50(38-84)109-76)69(114-75-64(100)61(97)57(93)43(3)108-75)53(112-73)42-107-79(78(104)105)36-48(90)55(80-44(4)87)70(117-79)58(94)49(91)37-83/h32,34,43,46-53,55-77,83-86,89-91,93-103H,6-31,33,35-42H2,1-5H3,(H,80,87)(H,81,88)(H,82,92)(H,104,105)/b34-32+/t43-,46+,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+,79-/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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[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@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
117
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1628.55
Topological Polar Surface Area
611.92
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
8.97
Molar Refractivity
429.41
Admin
Created at
-
Updated at
26th Jul 2021