Picrotoxinin

enlarge

Systematic / IUPAC Name: (1R,3R,5S,8S,9R,12S,13R,14R)-1-Hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12 03,5 05,13]tetradecane-6,11-dione

ID: Reference7166

Other Names: (-)-Picrotoxinin;
Picrotoxinine;
(1ar,2ar,3S,6R,6as,8as,8br,9R)-2a-Hydroxy-8b-methyl-9-(prop-1-En-2-Yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione;
(5S,8S,12S,1R,3R,9R,13R,14R)-1-Hydroxy-13-methyl-14-(1-methylvinyl)-4,7,10-tri-oxapentacyclo[6.4.1.1.0.0]tetradecane-6,11-dione;
1-Hydroxy-14-isopropenyl-13-methyl-(1R,3R,5S,8S,9R,12S,13R,14R)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

Formula: C15H16O6

Class: Endogenous Metabolites Natural Toxins

Spectral Data

Picrotoxinin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 294
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/12/2017 1:29:49 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
InChI Key PIMZUZSSNYHVCU-YKWPQBAZSA-N
Canonical SMILES CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
CAS 17617457
Splash
Other Names (-)-Picrotoxinin;
Picrotoxinine;
(1ar,2ar,3S,6R,6as,8as,8br,9R)-2a-Hydroxy-8b-methyl-9-(prop-1-En-2-Yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione;
(5S,8S,12S,1R,3R,9R,13R,14R)-1-Hydroxy-13-methyl-14-(1-methylvinyl)-4,7,10-tri-oxapentacyclo[6.4.1.1.0.0]tetradecane-6,11-dione;
1-Hydroxy-14-isopropenyl-13-methyl-(1R,3R,5S,8S,9R,12S,13R,14R)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

In Other Databases

Wikipedia Picrotoxin
PubChem 442292
ChEBI CHEBI:8206
ChemSpider 16498838
ChEMBL CHEMBL47244
KEGG C09529