Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80944913

Structure

InChI Key JNNGEAWILNVFFD-UHFFFAOYSA-N
Smiles O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C
InChI
InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H24O10
Molecular Weight 376.14
AlogP -2.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 166.14
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 22255-40-9
NORMAN SUSDAT
PubChem 4430509