Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20949745

Structure

InChI Key INQMBXZKQQQESC-ZLQWOROUSA-N
Smiles O=C(OCC1CCCCC1)OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C
InChI
InChI=1/C27H40O4/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)31-25(29)30-17-18-6-4-3-5-7-18/h16,18,21-24H,3-15,17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H40O4
Molecular Weight 428.29
AlogP 6.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 2697-92-9
NORMAN SUSDAT
PubChem 102314