Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10971873

Structure

InChI Key QDHVAJSLNZWMPL-RHWSCGTFSA-N
Smiles O=C(OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCCCCCCCCCCCCCC
InChI
InChI=1/C28H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(33)38-18-20(32)23(34)27(19(31)16-29)40-28-26(37)25(36)24(35)21(17-30)39-28/h19-21,23-32,34-37H,2-18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H54O12
Molecular Weight 582.36
AlogP 0.27
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 23.0
Polar Surface Area 206.6
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 56453-22-6
NORMAN SUSDAT
PubChem 21116764