Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 7R1N64C5MZ
EPA CompTox DTXSID10891789

Structure

InChI Key RYFFZJHGQCKWMV-YUNKPMOVSA-N
Smiles C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=C(C=C5C4=O)O)O
InChI
InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16O7
Molecular Weight 368.09
AlogP 2.93
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 0.0
Polar Surface Area 113.29
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 14016-29-6
NORMAN SUSDAT
FDA SRS 7R1N64C5MZ
PubChem 131171
ChemSpider 553843.0