Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70967853

Structure

InChI Key NGOPFJZOLWDVPH-KHVMGGNZSA-N
Smiles O=CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI
InChI=1/C28H38O19/c1-12(30)38-10-22-25(44-17(6)35)26(45-18(7)36)27(46-19(8)37)28(47-22)39-11-21(41-14(3)32)24(43-16(5)34)23(42-15(4)33)20(9-29)40-13(2)31/h9,20-28H,10-11H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38O19
Molecular Weight 678.2
AlogP -0.99
Hydrogen Bond Acceptor 19.0
Number of Rotational Bond 16.0
Polar Surface Area 245.93
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 53270-74-9
NORMAN SUSDAT
PubChem 104455