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
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
Other Databases
PubChem CID
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