ß-D-GLUCOPYRANOSIDE, 1A,1B,2,5A,6,6A-HEXAHYDRO-6-[(4-HYDROXY-3-METHOXYBENZOYL)OXY]-1A-(HYDROXYMETHYL)OXIRENO[4,5]CYCLOPENTA[1,2-C]PYRAN-2-YL, [1AS-(1AA,1Bß,2ß,5Aß,6ß,6AA)]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30904845

Structure

InChI Key AKNILCMFRRDTEY-UHFFFAOYSA-N
Smiles O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5
InChI
InChI=1/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28O13
Molecular Weight 512.15
AlogP -2.01
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 197.13
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 39012-20-9
NORMAN SUSDAT
PubChem 3081484
CONTENTS