Record Information |
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Version | 2.0 |
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Created at | 2022-12-22 20:30:57 UTC |
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Updated at | 2024-09-03 04:15:26 UTC |
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NP-MRD ID | NP0331338 |
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Natural Product DOI | https://doi.org/10.57994/0265 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Symphyocladin J |
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Description | (2Z)-5-methoxy-3-(methoxycarbonyl)-5-oxo-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methylidene]pentanoic acid belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on (2Z)-5-methoxy-3-(methoxycarbonyl)-5-oxo-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methylidene]pentanoic acid. |
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Structure | COC(=O)CC(C(=O)OC)C(=C\C1=C(Br)C(O)=C(O)C(Br)=C1Br)\C(O)=O InChI=1S/C15H13Br3O8/c1-25-8(19)4-6(15(24)26-2)5(14(22)23)3-7-9(16)11(18)13(21)12(20)10(7)17/h3,6,20-21H,4H2,1-2H3,(H,22,23)/b5-3- |
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Synonyms | Value | Source |
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(2Z)-5-Methoxy-3-(methoxycarbonyl)-5-oxo-2-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methylidene]pentanoate | Generator |
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Chemical Formula | C15H13Br3O8 |
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Average Mass | 560.9730 Da |
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Monoisotopic Mass | 557.81606 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CC(C(=O)OC)C(=C\C1=C(Br)C(O)=C(O)C(Br)=C1Br)\C(O)=O |
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InChI Identifier | InChI=1S/C15H13Br3O8/c1-25-8(19)4-6(15(24)26-2)5(14(22)23)3-7-9(16)11(18)13(21)12(20)10(7)17/h3,6,20-21H,4H2,1-2H3,(H,22,23)/b5-3- |
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InChI Key | NZYPFYMLUITQSL-HYXAFXHYSA-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 | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | r.capon@imb.uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Hydroxycinnamic acids |
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Alternative Parents | |
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Substituents | - Hydroxycinnamic acid
- Coumaric acid or derivatives
- Cinnamic acid
- Tricarboxylic acid or derivatives
- 4-bromophenol
- 2-bromophenol
- 3-bromophenol
- 2-halophenol
- 3-halophenol
- 4-halophenol
- Catechol
- Fatty acid methyl ester
- Phenol
- Halobenzene
- Fatty acid ester
- Bromobenzene
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl bromide
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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