Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 01:03:23 UTC |
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Updated at | 2021-06-30 00:19:35 UTC |
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NP-MRD ID | NP0043728 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | rugosaflavonoid A |
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Provided By | JEOL Database |
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Description | Rugosaflavonoid A belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. rugosaflavonoid A is found in Rosa rugosa. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on Rugosaflavonoid A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168). |
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Structure | [H]OC1=C([H])C2=C(C(=O)C([H])=C(O2)C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C(=C1[H])C(=O)OC([H])([H])[H] InChI=1S/C18H14O6/c1-22-12-5-3-10(4-6-12)15-9-14(20)17-13(18(21)23-2)7-11(19)8-16(17)24-15/h3-9,19H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H14O6 |
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Average Mass | 326.3040 Da |
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Monoisotopic Mass | 326.07904 Da |
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IUPAC Name | methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromene-5-carboxylate |
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Traditional Name | methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C2=C(C(=O)C([H])=C(O2)C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C(=C1[H])C(=O)OC([H])([H])[H] |
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InChI Identifier | InChI=1S/C18H14O6/c1-22-12-5-3-10(4-6-12)15-9-14(20)17-13(18(21)23-2)7-11(19)8-16(17)24-15/h3-9,19H,1-2H3 |
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InChI Key | YPTKEBZXWPOZOJ-UHFFFAOYSA-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, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, 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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Rosa rugosa | JEOL database | - Hu, Q. -F., et al, J. Nat. Prod. 76, 1866 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 4'-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyflavonoid-skeleton
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Heteroaromatic compound
- Methyl ester
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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 | - Stevens D, Harrison SL, Kolamunnage-Dona R, Lip GYH, Lane DA: The Atrial Fibrillation Better Care pathway for managing atrial fibrillation: a review. Europace. 2021 Jun 14. pii: 6298528. doi: 10.1093/europace/euab092. [PubMed:34125202 ]
- Goldberg AE, Lee C: Accessibility and Historical Change: An Emergent Cluster Led Uncles and Aunts to Become Aunts and Uncles. Front Psychol. 2021 May 26;12:662884. doi: 10.3389/fpsyg.2021.662884. eCollection 2021. [PubMed:34122252 ]
- Arumugam S, Abul Asan Sathali MS, Ramaiah S, Krishnan G: Diversification of Dawkinsia filamentosa (Valenciennes, 1844) and their growth conditions by the impact of toxic metals in the river Tamiraparani. Ecotoxicology. 2021 Aug;30(6):1043-1055. doi: 10.1007/s10646-021-02427-0. Epub 2021 Jun 7. [PubMed:34100190 ]
- Wang C, Li H, Zhao Y, Cheng R, Shi XX, Gao JH, Ren XY: [Study on the effect of antibiotics application in perioperative period on carotid artery and serum interleukin-6 in periodontitis rats with hyperlipidemia or diabetes]. Zhonghua Kou Qiang Yi Xue Za Zhi. 2021 Jun 9;56(6):557-564. doi: 10.3760/cma.j.cn112144-20210131-00051. [PubMed:34098671 ]
- Somfai T, Hirao Y: Vitrification of immature bovine oocytes in protein-free media: The impact of the cryoprotectant treatment protocol, base medium, and ovary storage. Theriogenology. 2021 May 28;172:47-54. doi: 10.1016/j.theriogenology.2021.05.029. [PubMed:34098168 ]
- Hu, Q. -F., et al. (2013). Hu, Q. -F., et al, J. Nat. Prod. 76, 1866 (2013). J. Nat. Prod..
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