Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CY04
Formula
Exact Mass
Calculate m/z
1910.049997
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)
JIQYIANVRWTJBD-LHCJOQKLSA-N
InChi (Click to copy)
InChI=1S/C89H159N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(104)92-51(52(101)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-119-83-73(115)70(112)75(58(45-97)124-83)126-86-74(116)80(132-89(88(117)118)40-53(102)61(90-49(4)99)78(131-89)64(106)54(103)41-93)76(59(46-98)125-86)127-82-62(91-50(5)100)77(66(108)56(43-95)121-82)128-87-81(130-84-71(113)68(110)63(105)48(3)120-84)79(67(109)57(44-96)123-87)129-85-72(114)69(111)65(107)55(42-94)122-85/h36,38,48,51-59,61-87,93-98,101-103,105-116H,6-35,37,39-47H2,1-5H3,(H,90,99)(H,91,100)(H,92,104)(H,117,118)/b38-36+/t48-,51+,52-,53+,54-,55-,56-,57-,58-,59-,61-,62-,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+,89+/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[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)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
132
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1833.14
Topological Polar Surface Area
693.14
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
10.07
Molar Refractivity
483.56
Admin
Created at
-
Updated at
26th Jul 2021