| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 18:41:44 UTC |
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| Updated at | 2021-06-29 23:52:45 UTC |
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| NP-MRD ID | NP0026933 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Dysibetaine CPb |
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| Provided By | JEOL Database |
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| Description | Dysibetaine CPb is found in Dysidea herbacea. Dysibetaine CPb was first documented in 2004 (Sakai, R., et al.). Based on a literature review very few articles have been published on (1S,2R,3R)-2-(C-hydroxycarbonimidoyl)-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate. |
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| Structure | [H]N([H])C(=O)[C@@]1([H])[C@@]([H])(C([O-])=O)[C@]1([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C9H16N2O3/c1-11(2,3)4-5-6(8(10)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H2-,10,12,13,14)/t5-,6-,7+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,3R)-2-(C-Hydroxycarbonimidoyl)-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylic acid | Generator |
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| Chemical Formula | C9H16N2O3 |
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| Average Mass | 200.2380 Da |
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| Monoisotopic Mass | 200.11609 Da |
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| IUPAC Name | (1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate |
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| Traditional Name | (1S,2R,3R)-2-carbamoyl-3-[(trimethylammonio)methyl]cyclopropane-1-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]N([H])C(=O)[C@@]1([H])[C@@]([H])(C([O-])=O)[C@]1([H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C9H16N2O3/c1-11(2,3)4-5-6(8(10)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H2-,10,12,13,14)/t5-,6-,7+/m1/s1 |
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| InChI Key | CDTNEFRBOKCSEE-QYNIQEEDSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 500 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, TFA in D2O at 281K, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Dysidea herbacea | JEOL database | - Sakai, R., et al, J. Org. Chem. 69, 1180 (2004)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Cyclopropanecarboxylic acids and derivatives |
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| Direct Parent | Cyclopropanecarboxylic acids |
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| Alternative Parents | |
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| Substituents | - Cyclopropanecarboxylic acid
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxamide group
- Carboxylic acid salt
- Primary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Amine
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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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