Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80895052

Structure

InChI Key PYQZMBDFAKVXDM-FTIBDFQESA-M
Smiles [Cl-].OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(CO)C(O)C(O)C4O)C(=[O+]C3C1)C=5C=C(OC)C(O)=C(OC)C5
InChI
InChI=1/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H35O17
Molecular Weight 690.16
AlogP -2.04
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 271.81
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 16727-30-3
NORMAN SUSDAT
PubChem 3830888