Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:49:10 UTC |
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Updated at | 2021-07-15 17:36:35 UTC |
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NP-MRD ID | NP0021526 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Desoxypatulinic acid |
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Provided By | NPAtlas |
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Description | Deoxypatulinic acid is also known as deoxypatulinate. Desoxypatulinic acid is found in Penicillium and Penicillium solitum. It was first documented in 1972 (PMID: 5087059). Based on a literature review a significant number of articles have been published on Deoxypatulinic acid (PMID: 20148903) (PMID: 19552433) (PMID: 19534678) (PMID: 15273253). |
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Structure | [H]OC(=O)C([H])([H])C1=C([H])OC([H])([H])C([H])([H])C1=O InChI=1S/C7H8O4/c8-6-1-2-11-4-5(6)3-7(9)10/h4H,1-3H2,(H,9,10) |
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Synonyms | Value | Source |
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Deoxypatulinate | Generator | 2-(4-oxo-3,4-Dihydro-2H-pyran-5-yl)acetate | Generator |
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Chemical Formula | C7H8O4 |
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Average Mass | 156.1370 Da |
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Monoisotopic Mass | 156.04226 Da |
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IUPAC Name | 2-(4-oxo-3,4-dihydro-2H-pyran-5-yl)acetic acid |
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Traditional Name | (4-oxo-5,6-dihydropyran-3-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1=COCCC1=O |
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InChI Identifier | InChI=1S/C7H8O4/c8-6-1-2-11-4-5(6)3-7(9)10/h4H,1-3H2,(H,9,10) |
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InChI Key | NDEBBGKFXQDNLC-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | |
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Species Where Detected | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrans |
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Sub Class | Pyranones and derivatives |
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Direct Parent | Dihydropyranones |
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Alternative Parents | |
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Substituents | - Dihydropyranone
- Vinylogous ester
- Cyclic ketone
- Ketone
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | - Scott PM, Kennedy B, Van Walbeek W: Desoxypatulinic acid from a patulin-producing strain of Penicillium patulum. Experientia. 1972 Oct 15;28(10):1252. doi: 10.1007/BF01946206. [PubMed:5087059 ]
- Sriram D, Yogeeswari P, Senthilkumar P, Sangaraju D, Nelli R, Banerjee D, Bhat P, Manjashetty TH: Synthesis and antimycobacterial evaluation of novel Phthalazin-4-ylacetamides against log- and starved phase cultures. Chem Biol Drug Des. 2010 Apr;75(4):381-91. doi: 10.1111/j.1747-0285.2010.00947.x. Epub 2010 Feb 8. [PubMed:20148903 ]
- Huang KH, Veal JM, Fadden RP, Rice JW, Eaves J, Strachan JP, Barabasz AF, Foley BE, Barta TE, Ma W, Silinski MA, Hu M, Partridge JM, Scott A, DuBois LG, Freed T, Steed PM, Ommen AJ, Smith ED, Hughes PF, Woodward AR, Hanson GJ, McCall WS, Markworth CJ, Hinkley L, Jenks M, Geng L, Lewis M, Otto J, Pronk B, Verleysen K, Hall SE: Discovery of novel 2-aminobenzamide inhibitors of heat shock protein 90 as potent, selective and orally active antitumor agents. J Med Chem. 2009 Jul 23;52(14):4288-305. doi: 10.1021/jm900230j. [PubMed:19552433 ]
- Sriram D, Yogeeswari P, Senthilkumar P, Dewakar S, Rohit N, Debjani B, Bhat P, Veugopal B, Pavan VV, Thimmappa HM: Novel phthalazinyl derivatives: synthesis, antimycobacterial activities, and inhibition of Mycobacterium tuberculosis isocitrate lyase enzyme. Med Chem. 2009 Sep;5(5):422-33. doi: 10.2174/157340609789117886. Epub 2009 Sep 1. [PubMed:19534678 ]
- Rival Y, Stennevin A, Puech L, Rouquette A, Cathala C, Lestienne F, Dupont-Passelaigue E, Patoiseau JF, Wurch T, Junquero D: Human adipocyte fatty acid-binding protein (aP2) gene promoter-driven reporter assay discriminates nonlipogenic peroxisome proliferator-activated receptor gamma ligands. J Pharmacol Exp Ther. 2004 Nov;311(2):467-75. doi: 10.1124/jpet.104.068254. Epub 2004 Jul 23. [PubMed:15273253 ]
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