Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 06:03:00 UTC |
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Updated at | 2022-09-06 06:03:00 UTC |
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NP-MRD ID | NP0226878 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-[(3-methylbut-2-enoyl)oxy]-5,6,7,7a-tetrahydro-3h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate |
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Description | {1-[(3-Methylbut-2-enoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl}methyl 2-(hydroxymethyl)but-2-enoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. {7-[(3-methylbut-2-enoyl)oxy]-5,6,7,7a-tetrahydro-3h-pyrrolizin-1-yl}methyl 2-(hydroxymethyl)but-2-enoate is found in Senecio nemorensis and Senecio triangularis. {1-[(3-Methylbut-2-enoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl}methyl 2-(hydroxymethyl)but-2-enoate is a very strong basic compound (based on its pKa). |
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Structure | CC=C(CO)C(=O)OCC1=CCN2CCC(OC(=O)C=C(C)C)C12 InChI=1S/C18H25NO5/c1-4-13(10-20)18(22)23-11-14-5-7-19-8-6-15(17(14)19)24-16(21)9-12(2)3/h4-5,9,15,17,20H,6-8,10-11H2,1-3H3 |
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Synonyms | Value | Source |
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{1-[(3-methylbut-2-enoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl}methyl 2-(hydroxymethyl)but-2-enoic acid | Generator |
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Chemical Formula | C18H25NO5 |
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Average Mass | 335.4000 Da |
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Monoisotopic Mass | 335.17327 Da |
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IUPAC Name | {1-[(3-methylbut-2-enoyl)oxy]-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl}methyl 2-(hydroxymethyl)but-2-enoate |
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Traditional Name | {7-[(3-methylbut-2-enoyl)oxy]-5,6,7,7a-tetrahydro-3H-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(CO)C(=O)OCC1=CCN2CCC(OC(=O)C=C(C)C)C12 |
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InChI Identifier | InChI=1S/C18H25NO5/c1-4-13(10-20)18(22)23-11-14-5-7-19-8-6-15(17(14)19)24-16(21)9-12(2)3/h4-5,9,15,17,20H,6-8,10-11H2,1-3H3 |
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InChI Key | MMQLVYYYZSPCSB-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 alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Not Available |
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Sub Class | Not Available |
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Direct Parent | Alkaloids and derivatives |
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Alternative Parents | |
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Substituents | - Alkaloid or derivatives
- Pyrrolizine
- Beta-hydroxy acid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Fatty acyl
- N-alkylpyrrolidine
- Pyrrolidine
- Pyrroline
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Amine
- Alcohol
- 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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