Structure Database (LMSD)
Systematic Name
NeuAcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601FH04
Formula
Exact Mass
Calculate m/z
1909.029596
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)
LJFPRJAMTCVJLP-NZDCXHLJSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-61(106)91-51(52(102)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)48-121-82-72(114)71(113)76(60(46-98)125-82)127-83-73(115)79(67(109)56(42-94)122-83)128-81-65(90-50(4)101)70(112)75(59(45-97)124-81)126-84-74(116)80(68(110)57(43-95)123-84)132-88(86(119)120)40-54(104)64(92-62(107)47-99)78(131-88)69(111)58(44-96)129-87(85(117)118)39-53(103)63(89-49(3)100)77(130-87)66(108)55(105)41-93/h35,37,51-60,63-84,93-99,102-105,108-116H,5-34,36,38-48H2,1-4H3,(H,89,100)(H,90,101)(H,91,106)(H,92,107)(H,117,118)(H,119,120)/b37-35+/t51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,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(C)=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
132
Rings
6
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1833.92
Topological Polar Surface Area
718.78
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
44
logP
8.68
Molar Refractivity
480.99
Admin
Created at
-
Updated at
27th Aug 2021