Structure Database (LMSD)
Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FE02
Formula
Exact Mass
Calculate m/z
1911.008861
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)
YHHCNTWSLPAUIV-IVUBDHDMSA-N
InChi (Click to copy)
InChI=1S/C87H154N4O41/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(103)91-48(49(100)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-119-82-73(115)70(112)77(55(41-96)125-82)130-85-74(116)79(65(107)56(126-85)43-120-80-60(89-46(4)98)66(108)75(53(39-94)123-80)128-83-71(113)68(110)63(105)52(38-93)122-83)131-81-61(90-47(5)99)67(109)76(54(40-95)124-81)129-84-72(114)69(111)64(106)57(127-84)44-121-87(86(117)118)36-50(101)59(88-45(3)97)78(132-87)62(104)51(102)37-92/h32,34,48-57,59-85,92-96,100-102,104-116H,6-31,33,35-44H2,1-5H3,(H,88,97)(H,89,98)(H,90,99)(H,91,103)(H,117,118)/b34-32+/t48-,49+,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-,82+,83-,84-,85-,87+/m0/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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](CO[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](O)[C@H](O)[C@H]4O)[C@H](O)[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
132
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1815.69
Topological Polar Surface Area
722.24
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
41
logP
7.91
Molar Refractivity
478.59
Admin
Created at
-
Updated at
26th Jul 2021