(S)-7-[[6-O-(6-DEOXY-A-L-MANNOPYRANOSYL)-ß-D-GLUCOPYRANOSYL]OXY]-2,3-DIHYDRO-5-HYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30931535

Structure

InChI Key HXTFHSYLYXVTHC-AJHDJQPGSA-N
Smiles O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C=C5)C1
InChI
InChI=1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32O14
Molecular Weight 580.18
AlogP -1.17
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 225.06
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 14259-46-2
NORMAN SUSDAT
PubChem 442431
CONTENTS