Record Information |
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Version | 1.0 |
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Created at | 2020-08-24 23:24:16 UTC |
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Updated at | 2021-08-10 02:54:55 UTC |
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NP-MRD ID | NP0001519 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Phebaclavin B |
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Description | Methyl (2E)-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position 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-(7-hydroxy-8-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])C2=C(C([H])=C1[H])C([H])=C(C(=O)O2)C([H])([H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H] InChI=1S/C16H16O6/c1-9(15(18)21-3)4-5-11-8-10-6-7-12(17)14(20-2)13(10)22-16(11)19/h4,6-8,17H,5H2,1-3H3/b9-4+ |
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Synonyms | Value | Source |
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Methyl (2E)-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C16H16O6 |
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Average Mass | 304.2980 Da |
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Monoisotopic Mass | 304.09469 Da |
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IUPAC Name | methyl (2E)-4-(7-hydroxy-8-methoxy-2-oxo-2H-chromen-3-yl)-2-methylbut-2-enoate |
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Traditional Name | methyl (2E)-4-(7-hydroxy-8-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])C2=C(C([H])=C1[H])C([H])=C(C(=O)O2)C([H])([H])C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C16H16O6/c1-9(15(18)21-3)4-5-11-8-10-6-7-12(17)14(20-2)13(10)22-16(11)19/h4,6-8,17H,5H2,1-3H3/b9-4+ |
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InChI Key | VOYTXVCFUOMPAS-RUDMXATFSA-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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| Not Available | 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 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position 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 | 7-hydroxycoumarins |
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Alternative Parents | |
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Substituents | - 7-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- Anisole
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Fatty acid ester
- Pyranone
- Fatty acyl
- Benzenoid
- Pyran
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Methyl ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | C00045363 |
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Chemspider ID | 9165529 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 10990334 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Good Scents ID | Not Available |
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References |
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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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