ANGOROSIDE C

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8G0I99W72T
EPA CompTox DTXSID101021955

Structure

InChI Key KLQXMRBGMLHBBQ-FUNGFBQYSA-N
Smiles COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc4ccc(O)c(OC)c4)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]5O)[C@H]2O)cc1O
InChI
InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H48O19
Molecular Weight 784.28
AlogP -1.95
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 282.21
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 115909-22-3
NORMAN SUSDAT
FDA SRS 8G0I99W72T
CONTENTS