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

Structure

InChI Key DUMOJBFXLNPOEI-UHFFFAOYSA-N
Smiles OCC1OC(COCC=C)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI
InChI=1S/C15H26O11/c1-2-3-23-6-15(13(22)10(19)8(5-17)25-15)26-14-12(21)11(20)9(18)7(4-16)24-14/h2,7-14,16-22H,1,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O11
Molecular Weight 382.15
AlogP -4.19
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 178.53
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 68784-14-5
NORMAN SUSDAT
ChemSpider 18500537.0