MI-SAPONIN A

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

Structure

InChI Key CQUSHZSCDGSFBF-NBHXUDFYSA-N
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(C[C@H]([C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)O)C)[C@@H]5CC(CC6)(C)C)C)O)O)C)O)O)O)O
InChI
InChI=1S/C58H94O27/c1-22-32(65)35(68)38(71)48(78-22)82-43-29(64)20-76-47(41(43)74)81-42-23(2)79-49(40(73)37(42)70)83-44-33(66)28(63)19-77-51(44)85-52(75)58-13-11-53(3,4)15-25(58)24-9-10-31-54(5)16-27(62)46(84-50-39(72)36(69)34(67)30(18-59)80-50)55(6,21-60)45(54)26(61)17-57(31,8)56(24,7)12-14-58/h9,22-23,25-51,59-74H,10-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H94O27
Molecular Weight 1222.6
AlogP -3.96
Hydrogen Bond Acceptor 27.0
Hydrogen Bond Donor 16.0
Number of Rotational Bond 12.0
Polar Surface Area 433.05
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 54328-42-6
NORMAN SUSDAT
CONTENTS