Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 00:13:00 UTC |
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Updated at | 2022-09-08 00:13:01 UTC |
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NP-MRD ID | NP0258655 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate |
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Description | {7-[(2-Methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate 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. {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate is found in Delairea odorata and Senecio chrysocoma. {7-[(2-Methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate is a very strong basic compound (based on its pKa). |
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Structure | CC=C(C)C(=O)OC1CCN2CCC(COC(=O)C(CO)=CC)C12 InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3 |
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Synonyms | Value | Source |
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{7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoic acid | Generator | 2-(Hydroxymethyl)-hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl-2-butenoic acid | MeSH | Sarracine monotartrate | MeSH | Sarracine tartrate (2:1) | MeSH |
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Chemical Formula | C18H27NO5 |
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Average Mass | 337.4160 Da |
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Monoisotopic Mass | 337.18892 Da |
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IUPAC Name | {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate |
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Traditional Name | {7-[(2-methylbut-2-enoyl)oxy]-hexahydro-1H-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC=C(C)C(=O)OC1CCN2CCC(COC(=O)C(CO)=CC)C12 |
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InChI Identifier | InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3 |
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InChI Key | YMUQRQKYYOWGPN-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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 | - Pyrrolizidine
- Beta-hydroxy acid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- N-alkylpyrrolidine
- Hydroxy acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Pyrrolidine
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid derivative
- Azacycle
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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