Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40971907

Structure

InChI Key IIYLMAIPMPRBFH-BGHSNXIRSA-N
Smiles O=C(OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO)CCCCCCCCCCCCCCCCC
InChI
InChI=1/C30H58O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(35)40-20-22(34)25(36)29(21(33)18-31)42-30-28(39)27(38)26(37)23(19-32)41-30/h21-23,25-34,36-39H,2-20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H58O12
Molecular Weight 610.39
AlogP 1.05
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 25.0
Polar Surface Area 206.6
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 56487-84-4
NORMAN SUSDAT
PubChem 21116767