Record Information |
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Version | 1.0 |
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Created at | 2020-08-24 23:51:20 UTC |
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Updated at | 2021-08-10 02:54:56 UTC |
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NP-MRD ID | NP0001521 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Phebaclavin D |
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Description | Methyl (2E)-4-hydroxy-4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. It was first documented in 2021 (PMID: 34380192). Based on a literature review very few articles have been published on methyl (2E)-4-hydroxy-4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate (PMID: 34380191) (PMID: 34380190) (PMID: 34380189) (PMID: 34380188). |
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Structure | [H]OC1=C(OC([H])([H])[H])C([H])=C([H])C2=C1OC(=O)C(=C2[H])C([H])(O[H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H] InChI=1S/C16H16O7/c1-8(15(19)22-3)6-11(17)10-7-9-4-5-12(21-2)13(18)14(9)23-16(10)20/h4-7,11,17-18H,1-3H3/b8-6+ |
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Synonyms | Value | Source |
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Methyl (2E)-4-hydroxy-4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C16H16O7 |
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Average Mass | 320.2970 Da |
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Monoisotopic Mass | 320.08960 Da |
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IUPAC Name | methyl (2E)-4-hydroxy-4-(8-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate |
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Traditional Name | methyl (2E)-4-hydroxy-4-(8-hydroxy-7-methoxy-2-oxochromen-3-yl)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C([H])C2=C1OC(=O)C(=C2[H])C([H])(O[H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C16H16O7/c1-8(15(19)22-3)6-11(17)10-7-9-4-5-12(21-2)13(18)14(9)23-16(10)20/h4-7,11,17-18H,1-3H3/b8-6+ |
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InChI Key | LOHUNZDPICOFEB-SOFGYWHQSA-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, 300Mz MHz, CDCL3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, chcl3, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 300Mz, CDCL3, simulated) | Rgf8b | | | 2020-08-24 | View Spectrum |
| 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 hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | Hydroxycoumarins |
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Alternative Parents | |
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Substituents | - Hydroxycoumarin
- Benzopyran
- 1-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acid ester
- Pyranone
- Fatty acyl
- Pyran
- Benzenoid
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Organic oxide
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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General References | - Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
- Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
- Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
- Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]
- MacGregor E, Serre N, Cozzella T, McGovern B, Schindel Martin L: Quilting emergent advanced practice nursing educator identity: an arts-informed approach. Int J Nurs Educ Scholarsh. 2021 Aug 10;18(1). pii: ijnes-2020-0088. doi: 10.1515/ijnes-2020-0088. [PubMed:34380188 ]
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