Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20931569

Structure

InChI Key FMZXFFXOKZSIMV-UHFFFAOYSA-N
Smiles O=C1C(O)=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5
InChI
InChI=1/C28H32O16/c1-9-18(31)21(34)24(37)27(41-9)40-8-16-19(32)22(35)25(38)28(44-16)42-11-6-13(30)17-15(7-11)43-26(23(36)20(17)33)10-3-4-14(39-2)12(29)5-10/h3-7,9,16,18-19,21-22,24-25,27-32,34-38H,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32O16
Molecular Weight 624.17
AlogP -1.38
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 258.43
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 14265-53-3
NORMAN SUSDAT
PubChem 5483811