Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00938359

Structure

InChI Key YQGOMJJYIKNHEM-DHJOXOLYSA-M
Smiles [Cl-].OC=1C=CC(=CC1)C2=[O+]C=3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3C=C2OC5OC(CO)C(O)C(O)C5O
InChI
InChI=1/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31O15
Molecular Weight 630.14
AlogP -2.06
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 253.35
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 17334-58-6
NORMAN SUSDAT
PubChem 4999763