Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90931536

Structure

InChI Key RMCRQBAILCLJGU-UHFFFAOYSA-N
Smiles O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C=C5)C1
InChI
InChI=1/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34O14
Molecular Weight 594.19
AlogP -0.86
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 214.06
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 14259-47-3
NORMAN SUSDAT
PubChem 85705