Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601CN01
Formula
Exact Mass
Calculate m/z
1679.898187
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)
ZXANUPJMTFCJSF-OSQABTCISA-N
InChi (Click to copy)
InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(79-51(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-105-72-63(101)61(99)65(49(37-84)109-72)111-74-64(102)69(116-77(76(103)104)33-45(89)53(80-52(92)39-86)68(115-77)56(94)46(90)34-81)66(50(38-85)110-74)112-71-54(78-42(4)87)67(58(96)48(36-83)107-71)113-75-70(60(98)57(95)47(35-82)108-75)114-73-62(100)59(97)55(93)41(3)106-73/h29,31,41,43-50,53-75,81-86,88-90,93-102H,5-28,30,32-40H2,1-4H3,(H,78,87)(H,79,91)(H,80,92)(H,103,104)/b31-29+/t41-,43+,44-,45+,46-,47-,48-,49-,50-,53-,54-,55-,56-,57+,58+,59-,60+,61-,62+,63-,64-,65-,66+,67-,68-,69-,70-,71+,72-,73-,74+,75+,77+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1602.74
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
7.45
Molar Refractivity
422.08
Admin
Created at
-
Updated at
26th Jul 2021