Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:55:26 UTC |
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Updated at | 2021-06-30 00:19:17 UTC |
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NP-MRD ID | NP0043544 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | plumbagine A |
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Provided By | JEOL Database |
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Description | (2R,5Z)-7-hydroxy-2-[(4R)-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. plumbagine A is found in Plumbago zeylanica. It was first documented in 2013 (Cong, H. -J., et al.). Based on a literature review very few articles have been published on (2R,5Z)-7-hydroxy-2-[(4R)-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid. |
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Structure | [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H])[C@@]1([H])N([H])C(=N[H])N([H])C1([H])[H] InChI=1S/C11H19N3O3/c1-7(6-15)3-2-4-8(10(16)17)9-5-13-11(12)14-9/h3,8-9,15H,2,4-6H2,1H3,(H,16,17)(H3,12,13,14)/b7-3-/t8-,9+/m1/s1 |
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Synonyms | Value | Source |
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(2R,5Z)-7-Hydroxy-2-[(4R)-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoate | Generator |
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Chemical Formula | C11H19N3O3 |
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Average Mass | 241.2910 Da |
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Monoisotopic Mass | 241.14264 Da |
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IUPAC Name | (2R,5Z)-7-hydroxy-2-[(4R)-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid |
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Traditional Name | (2R,5Z)-7-hydroxy-2-[(4R)-2-iminoimidazolidin-4-yl]-6-methylhept-5-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H])[C@@]1([H])N([H])C(=N[H])N([H])C1([H])[H] |
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InChI Identifier | InChI=1S/C11H19N3O3/c1-7(6-15)3-2-4-8(10(16)17)9-5-13-11(12)14-9/h3,8-9,15H,2,4-6H2,1H3,(H,16,17)(H3,12,13,14)/b7-3-/t8-,9+/m1/s1 |
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InChI Key | MKVOYTACJBMDBA-IZEHPQQOSA-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, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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Plumbago zeylanica | JEOL database | - Cong, H. -J., et al, J. Nat. Prod. 76, 1351 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Medium-chain hydroxy acids and derivatives |
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Direct Parent | Medium-chain hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Medium-chain hydroxy acid
- Imidazolyl carboxylic acid derivative
- Medium-chain fatty acid
- Amino fatty acid
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- 2-imidazoline
- Guanidine
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboximidamide
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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