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

Structure

InChI Key KOLAFJFESDNVMY-KHPPLWFESA-N
Smiles CCCCCCCCC=C/CCCCCCCC(=O)OC(CO)COC(C)C(O)=O
InChI
InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H44O6
Molecular Weight 428.31
AlogP 5.42
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 21.0
Polar Surface Area 93.06
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 30283-16-0
NORMAN SUSDAT