Structure Database (LMSD)
Systematic Name
NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FG04
Formula
Exact Mass
Calculate m/z
1925.024511
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)
VEMXJHGIOGOEBV-YSZMDGQUSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-60(106)90-50(51(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)48-122-82-72(115)71(114)76(59(45-98)126-82)128-83-73(116)79(67(110)55(41-94)123-83)129-81-65(89-49(3)101)70(113)75(58(44-97)125-81)127-84-74(117)80(68(111)56(42-95)124-84)133-88(86(120)121)39-53(104)64(92-62(108)47-100)78(132-88)69(112)57(43-96)130-87(85(118)119)38-52(103)63(91-61(107)46-99)77(131-87)66(109)54(105)40-93/h34,36,50-59,63-84,93-100,102-105,109-117H,4-33,35,37-48H2,1-3H3,(H,89,101)(H,90,106)(H,91,107)(H,92,108)(H,118,119)(H,120,121)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81-,82+,83-,84-,87+,88-/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(CO)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
133
Rings
6
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1842.71
Topological Polar Surface Area
739.01
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
7.94
Molar Refractivity
482.90
Admin
Created at
-
Updated at
27th Aug 2021