Structure Database (LMSD)
Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502BI06
Formula
Exact Mass
Calculate m/z
1878.096552
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)
BCYNKTFUMQOHIU-AEAMWJGNSA-N
InChi (Click to copy)
InChI=1S/C90H163N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(102)93-54(55(101)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-117-87-75(113)72(110)78(58(46-96)123-87)127-89-76(114)73(111)79(59(47-97)124-89)128-90-77(115)82(68(106)57(45-95)121-90)130-86-63(91-52(4)99)69(107)67(105)61(125-86)50-118-85-64(92-53(5)100)81(126-83-71(109)65(103)51(3)119-84(83)116)80(60(48-98)122-85)129-88-74(112)70(108)66(104)56(44-94)120-88/h40,42,51,54-61,63-90,94-98,101,103-116H,6-39,41,43-50H2,1-5H3,(H,91,99)(H,92,100)(H,93,102)/b42-40+/t51-,54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69+,70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82-,83-,84+,85+,86-,87+,88-,89-,90+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
130
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1826.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
12.14
Molar Refractivity
484.32
Admin
Created at
-
Updated at
4th Aug 2021