Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:45:40 UTC |
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Update Date | 2022-03-07 02:53:08 UTC |
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HMDB ID | HMDB0031820 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Neotussilagine |
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Description | Neotussilagine belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. Based on a literature review very few articles have been published on Neotussilagine. |
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Structure | InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3 |
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Synonyms | Value | Source |
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Isotussilaginine | HMDB | Methyl 2-hydroxy-2-methyl-hexahydro-1H-pyrrolizine-1-carboxylic acid | HMDB |
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Chemical Formula | C10H17NO3 |
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Average Molecular Weight | 199.2469 |
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Monoisotopic Molecular Weight | 199.120843415 |
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IUPAC Name | methyl 2-hydroxy-2-methyl-hexahydro-1H-pyrrolizine-1-carboxylate |
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Traditional Name | methyl 2-hydroxy-2-methyl-hexahydropyrrolizine-1-carboxylate |
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CAS Registry Number | 147730-89-0 |
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SMILES | COC(=O)C1C2CCCN2CC1(C)O |
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InChI Identifier | InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3 |
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InChI Key | LADVYSUMGRTFSZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolizidines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolizidines |
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Alternative Parents | |
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Substituents | - Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolizidine
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary alcohol
- Methyl ester
- Amino acid or derivatives
- Carboxylic acid ester
- 1,2-aminoalcohol
- Tertiary amine
- Tertiary aliphatic amine
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Alcohol
- Amine
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Neotussilagine GC-MS (Non-derivatized) - 70eV, Positive | splash10-003r-9700000000-1114f84af64873fb8ef1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neotussilagine GC-MS (1 TMS) - 70eV, Positive | splash10-0089-9420000000-90d9bae4617923d34566 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neotussilagine 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Positive-QTOF | splash10-0f89-0940000000-a4baf70a6c1cfb39d24e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Positive-QTOF | splash10-0ff0-1910000000-88df029ce64ed7e12606 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Positive-QTOF | splash10-0fk9-3900000000-52ea16826191dcd80d1d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Positive-QTOF | splash10-0f89-0940000000-a4baf70a6c1cfb39d24e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Positive-QTOF | splash10-0ff0-1910000000-88df029ce64ed7e12606 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Positive-QTOF | splash10-0fk9-3900000000-52ea16826191dcd80d1d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Positive-QTOF | splash10-0f89-0940000000-a4baf70a6c1cfb39d24e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Positive-QTOF | splash10-0ff0-1910000000-88df029ce64ed7e12606 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Positive-QTOF | splash10-0fk9-3900000000-52ea16826191dcd80d1d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Negative-QTOF | splash10-0002-0900000000-8b08cce74fec4be41fe2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Negative-QTOF | splash10-000t-1900000000-24d9645827be24e0d515 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Negative-QTOF | splash10-014r-9600000000-765a5dddb1a937428ee3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Negative-QTOF | splash10-0002-0900000000-8b08cce74fec4be41fe2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Negative-QTOF | splash10-000t-1900000000-24d9645827be24e0d515 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Negative-QTOF | splash10-014r-9600000000-765a5dddb1a937428ee3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Negative-QTOF | splash10-0002-0900000000-8b08cce74fec4be41fe2 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Negative-QTOF | splash10-000t-1900000000-24d9645827be24e0d515 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Negative-QTOF | splash10-014r-9600000000-765a5dddb1a937428ee3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Negative-QTOF | splash10-00dj-0900000000-c46934ba2a39a29fe805 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Negative-QTOF | splash10-00r7-2900000000-e311c80d3acfd8840885 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Negative-QTOF | splash10-00di-4900000000-8000d30f06db582e379a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 10V, Positive-QTOF | splash10-0udi-0190000000-30d23bc5357f74c475aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 20V, Positive-QTOF | splash10-0uk9-6960000000-382d6d0b259fcfaaa5e8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neotussilagine 40V, Positive-QTOF | splash10-0089-9400000000-480f2a48eab2d549350a | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
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