Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AQ03
Formula
Exact Mass
Calculate m/z
1606.918193
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)
KLDRQDQNQJSKRW-MHBSVRROSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-52(87)78-44(45(86)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)42-100-72-61(95)59(93)66(50(40-83)105-72)107-73-62(96)60(94)67(51(41-84)106-73)108-74-64(98)69(56(90)48(38-81)102-74)110-76-65(99)70(57(91)49(39-82)104-76)111-75-63(97)68(55(89)47(37-80)103-75)109-71-53(77-43(3)85)58(92)54(88)46(36-79)101-71/h32,34,44-51,53-76,79-84,86,88-99H,4-31,33,35-42H2,1-3H3,(H,77,85)(H,78,87)/b34-32+/t44-,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+/m0/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O)[C@H]4O)[C@H]3O)[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
111
Rings
6
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1553.35
Topological Polar Surface Area
565.75
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
9.37
Molar Refractivity
411.23
Admin
Created at
-
Updated at
26th Jul 2021