GANGLIOSIDE AGF44

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key NBMVYETVBIIWFF-BQEXBKPDSA-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](O[C@]5(C[C@@H](O)[C@H](NC(C)=O)[C@H](O5)[C@H](O)[C@H](O)CO)C(=O)OC(C)C)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC
InChI
InChI=1S/C76H137N3O31/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-55(90)79-47(48(87)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-100-72-64(97)62(95)66(53(41-83)104-72)106-74-65(98)70(110-76(75(99)101-44(3)4)37-49(88)56(77-45(5)85)69(109-76)58(91)50(89)38-80)67(54(42-84)105-74)107-71-57(78-46(6)86)68(60(93)52(40-82)102-71)108-73-63(96)61(94)59(92)51(39-81)103-73/h33,35,44,47-54,56-74,80-84,87-89,91-98H,7-32,34,36-43H2,1-6H3,(H,77,85)(H,78,86)(H,79,90)/b35-33+/t47-,48+,49+,50+,51+,52+,53+,54+,56-,57+,58+,59-,60-,61-,62+,63+,64+,65+,66+,67-,68+,69-,70+,71-,72+,73-,74-,76+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C76H137N3O31
Molecular Weight 1587.92
AlogP 2.35
Hydrogen Bond Acceptor 31.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 53.0
Polar Surface Area 540.05
Heavy Atoms 110.0

Cross References

Resources Reference
CAS NUMBER 131129-98-1
NORMAN SUSDAT
CONTENTS