Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601FH01
Formula
Exact Mass
Calculate m/z
1824.935696
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)
FARDJJROOLTBHD-DPLKAVFPSA-N
InChi (Click to copy)
InChI=1S/C82H144N4O40/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(96)45(85-55(100)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-115-76-66(108)65(107)70(54(40-92)119-76)121-77-67(109)73(61(103)50(36-88)116-77)122-75-59(84-44(4)95)64(106)69(53(39-91)118-75)120-78-68(110)74(62(104)51(37-89)117-78)126-82(80(113)114)34-48(98)58(86-56(101)41-93)72(125-82)63(105)52(38-90)123-81(79(111)112)33-47(97)57(83-43(3)94)71(124-81)60(102)49(99)35-87/h29,31,45-54,57-78,87-93,96-99,102-110H,5-28,30,32-42H2,1-4H3,(H,83,94)(H,84,95)(H,85,100)(H,86,101)(H,111,112)(H,113,114)/b31-29+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76+,77-,78-,81+,82-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
126
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1730.12
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
44
logP
6.34
Molar Refractivity
453.29
Admin
Created at
-
Updated at
27th Aug 2021