Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90945976

Structure

InChI Key YNMFDPCLPIMRFD-KSPKLRDJSA-N
Smiles O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5
InChI
InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28O16
Molecular Weight 596.14
AlogP -2.08
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 269.43
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 23284-18-6
NORMAN SUSDAT
PubChem 5484066