| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 03:01:46 UTC |
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| Updated at | 2022-09-03 03:01:47 UTC |
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| NP-MRD ID | NP0167447 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-(hept-5-en-1-yl)-1-hydroxy-7a-(hydroxymethyl)-2-methyl-tetrahydropyrrolizin-3-one |
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| Description | 1-(Hept-5-en-1-yl)-1-hydroxy-7a-(hydroxymethyl)-2-methyl-hexahydro-1H-pyrrolizin-3-one belongs to the class of organic compounds known as pyrrolizidinones. Pyrrolizidinones are compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine 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 1-(hept-5-en-1-yl)-1-hydroxy-7a-(hydroxymethyl)-2-methyl-hexahydro-1H-pyrrolizin-3-one. |
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| Structure | CC=CCCCCC1(O)C(C)C(=O)N2CCCC12CO InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-16(20)13(2)14(19)17-11-8-9-15(16,17)12-18/h3-4,13,18,20H,5-12H2,1-2H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H27NO3 |
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| Average Mass | 281.3960 Da |
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| Monoisotopic Mass | 281.19909 Da |
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| IUPAC Name | 1-(hept-5-en-1-yl)-1-hydroxy-7a-(hydroxymethyl)-2-methyl-hexahydro-1H-pyrrolizin-3-one |
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| Traditional Name | 1-(hept-5-en-1-yl)-1-hydroxy-7a-(hydroxymethyl)-2-methyl-tetrahydropyrrolizin-3-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC=CCCCCC1(O)C(C)C(=O)N2CCCC12CO |
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| InChI Identifier | InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-16(20)13(2)14(19)17-11-8-9-15(16,17)12-18/h3-4,13,18,20H,5-12H2,1-2H3 |
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| InChI Key | XEJNHBMJNYJKBH-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrrolizidinones. Pyrrolizidinones are compounds containing a pyrrolizidine moiety which bears a ketone. Pyrrolizidine 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 | Pyrrolizidinones |
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| Direct Parent | Pyrrolizidinones |
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| Alternative Parents | |
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| Substituents | - Pyrrolizidinone
- Pyrrolidone
- 2-pyrrolidone
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary alcohol
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Carbonyl group
- 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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| 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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