GANGLIOSIDE AGF2

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WVHBJHLTCHODOA-QUYMIQKUSA-N
Smiles CCCCCCCCCCCCCCCCCC(=O)N[C@@H](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]3NC(C)=O)[C@@H]5O[C@@]6(C[C@@H](O)[C@H](NC(C)=O)C(O6)[C@@H](O)[C@@H](O)CO)C(=O)O[C@@H]25)[C@H](O)[C@H]1O)[C@@H](O)C=CCCCCCCCCCCCCC
InChI
InChI=1S/C73H129N3O30/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-96-69-61(94)59(92)62(50(39-80)99-69)101-71-67-66(106-73(72(95)104-67)35-46(85)53(74-42(3)82)65(105-73)55(88)47(86)36-77)63(51(40-81)100-71)102-68-54(75-43(4)83)64(57(90)49(38-79)97-68)103-70-60(93)58(91)56(89)48(37-78)98-70/h31,33,44-51,53-71,77-81,84-86,88-94H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)/b33-31+/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-,73-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C73H129N3O30
Molecular Weight 1527.87
AlogP 1.96
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 49.0
Polar Surface Area 519.82
Heavy Atoms 106.0

Cross References

Resources Reference
CAS NUMBER 100345-64-0
NORMAN SUSDAT
CONTENTS