Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 23:26:38 UTC |
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Updated at | 2022-09-01 23:26:38 UTC |
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NP-MRD ID | NP0144464 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate |
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Description | MEGxm0_000149 belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. It was first documented in 1994 (PMID: 36044657). Based on a literature review a significant number of articles have been published on MEGxm0_000149 (PMID: 36045005) (PMID: 36045004) (PMID: 36045003) (PMID: 36045002) (PMID: 36045001) (PMID: 36045000). |
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Structure | COC(=O)C1=C2C(=O)C3=C(O)C=C(CO)C=C3OC2=C(O)C=C1 InChI=1S/C16H12O7/c1-22-16(21)8-2-3-9(18)15-12(8)14(20)13-10(19)4-7(6-17)5-11(13)23-15/h2-5,17-19H,6H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H12O7 |
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Average Mass | 316.2650 Da |
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Monoisotopic Mass | 316.05830 Da |
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IUPAC Name | methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-9H-xanthene-1-carboxylate |
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Traditional Name | methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxoxanthene-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=C2C(=O)C3=C(O)C=C(CO)C=C3OC2=C(O)C=C1 |
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InChI Identifier | InChI=1S/C16H12O7/c1-22-16(21)8-2-3-9(18)15-12(8)14(20)13-10(19)4-7(6-17)5-11(13)23-15/h2-5,17-19H,6H2,1H3 |
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InChI Key | BFKWUALLEWQMII-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | 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, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthones |
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Alternative Parents | |
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Substituents | - Xanthone
- Chromone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- 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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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 | Not Available |
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Chemspider ID | 22369676 |
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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 | 23928086 |
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PDB ID | Not Available |
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ChEBI ID | 94300 |
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Good Scents ID | Not Available |
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References |
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General References | - Authors unspecified: Levonorgestrel (Plan B One-Step(R)). 1994. [PubMed:36044657 ]
- Keenan RA, Rogers RN, Winn CB: Carbon Dioxide, Oxygen, and Ammonia Levels in Mouse and Rat Disposable IVC Removed from Mechanical Ventilation. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):432-440. doi: 10.30802/AALAS-JAALAS-22-000028. Epub 2022 Aug 31. [PubMed:36045005 ]
- Bailey KT, Jantre SR, Lawrence FR, Hankenson FC, Del Valle JM: Evaluation of Active Warming and Surgical Draping for Perioperative Thermal Support in Laboratory Mice. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):482-494. doi: 10.30802/AALAS-JAALAS-21-000036. Epub 2022 Aug 31. [PubMed:36045004 ]
- McGugin RW, Sunday MA, Gauthier I: The neural correlates of domain-general visual ability. Cereb Cortex. 2022 Aug 31. pii: 6679448. doi: 10.1093/cercor/bhac342. [PubMed:36045003 ]
- Bailey KM, Giordano BL, Kaas AL, Smith FW: Decoding sounds depicting hand-object interactions in primary somatosensory cortex. Cereb Cortex. 2022 Aug 31. pii: 6679450. doi: 10.1093/cercor/bhac296. [PubMed:36045002 ]
- Wang Y, Liu Y, Zhu X, Zhou X, He JC, Qu X: Corneal and lenticular biometry in Chinese children with myopia. Clin Exp Optom. 2022 Aug 31:1-9. doi: 10.1080/08164622.2022.2116269. [PubMed:36045001 ]
- Dewey KG, Arnold CD, Wessells KR, Prado EL, Abbeddou S, Adu-Afarwuah S, Ali H, Arnold BF, Ashorn P, Ashorn U, Ashraf S, Becquey E, Brown KH, Christian P, Colford JM, Dulience SJL, Fernald LCH, Galasso E, Hallamaa L, Hess SY, Humphrey JH, Huybregts L, Iannottie LL, Jannat K, Lartey A, Port AL, Leroy JL, Luby SP, Maleta K, Matias SL, Mbuya MNN, Mridha MK, Nkhoma M, Null C, Paul RR, Okronipa H, Ouedraogo JB, Pickering AJ, Prendergast AJ, Ruel M, Shaikh S, Weber AM, Wolff P, Zongrone A, Stewart CP: Preventive small-quantity lipid-based nutrient supplements reduce severe wasting and severe stunting among young children: an individual participant data meta-analysis of randomized controlled trials. Am J Clin Nutr. 2022 Aug 31:nqac232. doi: 10.1093/ajcn/nqac232. [PubMed:36045000 ]
- Li Y, Chen S, Shi Y, Huang H, Wang W, Zheng M, Zhao C, Zhang X, Lei X, Sun W, Liu H, Lan T: Construction and characterization of the full-length cDNA of an infectious clone of emerging porcine teschovirus-2. Pathog Dis. 2022 Oct 12;80(1):ftac033. doi: 10.1093/femspd/ftac033. [PubMed:36044999 ]
- Cathro P, McCarthy P, Hoffmann P, Kidd S, Zilm P: Enterococcus faecalis V583 cell membrane protein expression to alkaline stress. FEMS Microbiol Lett. 2022 Sep 20;369(1):fnac082. doi: 10.1093/femsle/fnac082. [PubMed:36044998 ]
- Kitagawa N, Iwanaga J, Tubbs RS, Kim H, Moon YS, Hur MS: Variant muscle fibers connecting the orbicularis oculi to the orbicularis oris: case report. Anat Cell Biol. 2022 Dec 31;55(4):497-500. doi: 10.5115/acb.22.108. Epub 2022 Sep 1. [PubMed:36044997 ]
- LOTUS database [Link]
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