Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID301031271

Structure

InChI Key VOOFFTMORIBISQ-DVQITXBONA-N
Smiles C/C/1=CCC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)CO)C(=C)C(=O)O2)/CO
InChI
InChI=1/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5-,14-8+/t12?,15?,16-,17?/s2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26O6
Molecular Weight 350.17
AlogP 1.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 93.06
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 19889-01-1
NORMAN SUSDAT
PubChem 5281423
ChemSpider 4444771.0