Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID801101853

Structure

InChI Key LMOXWYJMYLUOMS-VZLIPTOUSA-N
Smiles CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O
InChI
InChI=1S/C17H16O8/c1-6-3-9(18)12-7(2)16(22)25-14(12)13-8(4-10(19)11(6)13)5-24-17(23)15(20)21/h4,9,12-14,18H,2-3,5H2,1H3,(H,20,21)/t9-,12+,13-,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16O8
Molecular Weight 348.08
AlogP -0.08
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 127.2
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 303130-76-9
NORMAN SUSDAT
PubChem 102242109
ChemSpider 58145762.0