Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60887056

Structure

InChI Key GAMZTBFTHPAOHJ-UHFFFAOYSA-N
Smiles O=C(OC1CC(C(C)CC1O)C2C(OC(=O)C=C)C(O)CC(C)C2C(=O)OC)C=C
InChI
InChI=1/C22H32O8/c1-6-17(25)29-16-10-13(11(3)8-14(16)23)20-19(22(27)28-5)12(4)9-15(24)21(20)30-18(26)7-2/h6-7,11-16,19-21,23-24H,1-2,8-10H2,3-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H32O8
Molecular Weight 424.21
AlogP 1.4
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 119.36
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 67952-52-7
NORMAN SUSDAT
PubChem 106993