Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 18:11:18 UTC |
---|
Update Date | 2022-03-07 02:53:43 UTC |
---|
HMDB ID | HMDB0033454 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 3alpha-Tigloyloxytropane N-oxide |
---|
Description | 3alpha-Tigloyloxytropane N-oxide belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. 3alpha-Tigloyloxytropane N-oxide is a moderately basic compound (based on its pKa). Outside of the human body, 3alpha-tigloyloxytropane N-oxide has been detected, but not quantified in, fruits. This could make 3alpha-tigloyloxytropane N-oxide a potential biomarker for the consumption of these foods. |
---|
Structure | C\C=C(/C)C(=O)OC1CC2CCC(C1)N2(C)=O InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3/b9-4+ |
---|
Synonyms | Value | Source |
---|
3a-Tigloyloxytropane N-oxide | Generator | 3Α-tigloyloxytropane N-oxide | Generator | 8-Methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoic acid | Generator |
|
---|
Chemical Formula | C13H21NO3 |
---|
Average Molecular Weight | 239.3107 |
---|
Monoisotopic Molecular Weight | 239.152143543 |
---|
IUPAC Name | 8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate |
---|
Traditional Name | 8-methyl-8-oxo-8λ⁵-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C(/C)C(=O)OC1CC2CCC(C1)N2(C)=O |
---|
InChI Identifier | InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3/b9-4+ |
---|
InChI Key | VNARLHBYSZUQEN-RUDMXATFSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Tropane alkaloids |
---|
Sub Class | Not Available |
---|
Direct Parent | Tropane alkaloids |
---|
Alternative Parents | Not Available |
---|
Substituents | Not Available |
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 185 - 186 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha-Tigloyloxytropane N-oxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-06sj-9410000000-4ce157608e07c5ec0aa5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha-Tigloyloxytropane N-oxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 10V, Positive-QTOF | splash10-0006-3490000000-716a53bde2f18f3ebb33 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 20V, Positive-QTOF | splash10-0006-9820000000-b2f0d48cce4877180532 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 40V, Positive-QTOF | splash10-0pb9-9300000000-f4cab4fda32d08985259 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 10V, Negative-QTOF | splash10-000i-1090000000-2eee03523c235995f33e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 20V, Negative-QTOF | splash10-000i-7090000000-0d0090d61c58194b5214 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 40V, Negative-QTOF | splash10-0a4i-9000000000-03df8ab066b82e1dfe3c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 10V, Positive-QTOF | splash10-0006-0190000000-4035e9ba14c38ba3ce5a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 20V, Positive-QTOF | splash10-00dl-0910000000-1c8928cef8a514d4af19 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 40V, Positive-QTOF | splash10-0ab9-9800000000-953223adab4c2a218b02 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 10V, Negative-QTOF | splash10-000b-9060000000-166cc6d8adab67b82c49 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 20V, Negative-QTOF | splash10-0002-9010000000-23c933ce673c924669ce | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha-Tigloyloxytropane N-oxide 40V, Negative-QTOF | splash10-0pba-9000000000-9d3e727c5d6b9ff69c1f | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|