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

Structure

InChI Key PRTGXBPFDYMIJH-MKQZUAMYSA-N
Smiles O=C1OC=2C=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=CC2C(=C1)C
InChI
InChI=1/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28O13
Molecular Weight 500.15
AlogP -2.9
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 208.74
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 72626-61-0
NORMAN SUSDAT
PubChem 126287