Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90930887

Structure

InChI Key JDATZHJVVZWTEM-UHFFFAOYSA-N
Smiles O=C1C=2C=C(OC3OC(CO)C(O)C3O)C=C(OC4OC(CO)C(O)C(O)C4O)C2C(=O)C5=C(O)C=C(C=C15)C
InChI
InChI=1/C26H28O14/c1-8-2-10-16(12(29)3-8)21(33)17-11(18(10)30)4-9(37-25-23(35)20(32)15(7-28)39-25)5-13(17)38-26-24(36)22(34)19(31)14(6-27)40-26/h2-5,14-15,19-20,22-29,31-32,34-36H,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28O14
Molecular Weight 564.15
AlogP -2.53
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 232.9
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 14062-59-0
NORMAN SUSDAT
PubChem 85674
ChemSpider 77268.0