1-[[(3AR,4S,9AS,9BR)-2,3,3A,4,5,7,9A,9B-OCTAHYDRO-4-HYDROXY-6-METHYL-3-METHYLENE-2,7-DIOXOAZULENO[4,5-B]FURAN-9-YL]METHYL] ETHANEDIOATE (LACTUCIN-15-OXALATE)

/static/temp/default.svg Search structure
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
Heavy Atoms 25.0

Cross References

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