Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70938402

Structure

InChI Key ZEJXENDZTYVXDP-UHFFFAOYSA-N
Smiles O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5
InChI
InChI=1/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30O15
Molecular Weight 594.16
AlogP -1.39
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 249.2
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 17353-03-6
NORMAN SUSDAT
PubChem 22178437