Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0503AK03
Formula
Exact Mass
Calculate m/z
1590.923278
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)
MKBIUEYJGMMXSJ-FUBSZYPRSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-64(97)60(93)67(50(40-82)104-72)107-75-65(98)61(94)66(51(41-83)105-75)106-71-53(77-44(4)84)68(56(89)48(38-80)101-71)108-76-70(110-73-62(95)58(91)54(87)43(3)100-73)69(57(90)49(39-81)103-76)109-74-63(96)59(92)55(88)47(37-79)102-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43-,45+,46-,47-,48-,49-,50-,51-,53-,54-,55+,56+,57+,58-,59+,60-,61-,62+,63-,64-,65-,66+,67-,68-,69+,70-,71+,72-,73-,74-,75+,76+/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@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
110
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1544.56
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.11
Molar Refractivity
409.33
Admin
Created at
-
Updated at
26th Jul 2021