Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 11:46:30 UTC |
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Updated at | 2022-09-04 11:46:30 UTC |
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NP-MRD ID | NP0194160 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone |
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Description | 1-(2,2,3-Trimethylcyclopent-3-en-1-yl)ethanone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. 1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone is found in Eucalyptus bridgesiana, Eucalyptus grandis, Eucalyptus saligna and Laggera crispata. It was first documented in 2022 (PMID: 35890098). Based on a literature review a significant number of articles have been published on 1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone (PMID: 35889223) (PMID: 35816872) (PMID: 35772529) (PMID: 35702807) (PMID: 35571826) (PMID: 35605424). |
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Structure | InChI=1S/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H16O |
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Average Mass | 152.2370 Da |
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Monoisotopic Mass | 152.12012 Da |
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IUPAC Name | 1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethan-1-one |
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Traditional Name | 1-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1CC=C(C)C1(C)C |
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InChI Identifier | InChI=1S/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3 |
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InChI Key | YXGUBJPWGFKWQA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | - Albelwi FF, Abdu Mansour HM, Elshatanofy MM, El Kilany Y, Kandeel K, Elwakil BH, Hagar M, Aouad MR, El Ashry ESH, Rezki N, El Sawy MA: Design, Synthesis and Molecular Docking of Novel Acetophenone-1,2,3-Triazoles Containing Compounds as Potent Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors. Pharmaceuticals (Basel). 2022 Jun 27;15(7):799. doi: 10.3390/ph15070799. [PubMed:35890098 ]
- Kowalkowska A, Chojnacki K, Multan M, Maurin JK, Lukowska-Chojnacka E, Winska P: N-Phenacyldibromobenzimidazoles-Synthesis Optimization and Evaluation of Their Cytotoxic Activity. Molecules. 2022 Jul 7;27(14):4349. doi: 10.3390/molecules27144349. [PubMed:35889223 ]
- Liu HT, Weng CY, Xu SY, Li SF, Wang YJ, Zheng YG: Directed evolution of a carbonyl reductase LsCR for the enantioselective synthesis of (1S)-2-chloro-1-(3,4-difluorophenyl) ethanol. Bioorg Chem. 2022 Oct;127:105991. doi: 10.1016/j.bioorg.2022.105991. Epub 2022 Jun 27. [PubMed:35816872 ]
- Lee W, Shin J, Lee M, Choi Y, Son H, Lee Y: Elimination efficiency of synthetic musks during the treatment of drinking water with ozonation and UV-based advanced oxidation processes. Sci Total Environ. 2022 Oct 20;844:156915. doi: 10.1016/j.scitotenv.2022.156915. Epub 2022 Jun 27. [PubMed:35772529 ]
- Rehman ZU, Saini P, Kumar S: Synthesis and Biological Evaluation of Some New Chalcone Derivatives as Anti-inflammatory Agents. Curr Drug Discov Technol. 2023;20(1):e130622205910. doi: 10.2174/1570163819666220613153225. [PubMed:35702807 ]
- Hamdan DI, Salah S, Hassan WHB, Morsi M, Khalil HMA, Ahmed-Farid OA, El-Shiekh RA, Nael MA, Elissawy AM: Anticancer and Neuroprotective Activities of Ethyl Acetate Fractions from Morus macroura Miq. Plant Organs with Ultraperformance Liquid Chromatography-Electrospray Ionization-Tandem Mass Spectrometry Profiling. ACS Omega. 2022 Apr 29;7(18):16013-16027. doi: 10.1021/acsomega.2c01148. eCollection 2022 May 10. [PubMed:35571826 ]
- Juan Liang W, Xin Wu W, Lu Z, Feng Bai Y, Feng F, Jun Jin W: Stimulus responsive luminescence and application of rotor type 1,1'-([2,2'-bithiophene]-3,3'-diyl)bis(ethan-1-one) and 3'-acetyl-[2,2'-bithiophene]-3-carbaldehyde as molecular rotors. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Oct 15;279:121395. doi: 10.1016/j.saa.2022.121395. Epub 2022 May 16. [PubMed:35605424 ]
- Naik SP, Sachin C, Soniya P, Harishchandra N, Venkatesh S, Shilpa T, Shivlingarao MD: Synthesis, Characterisation and Docking Studies of Thioxoquinoline Derivatives as Potential Anti-Alzheimer Agents. Curr Drug Discov Technol. 2022;19(6):e130522204744. doi: 10.2174/1570163819666220513115542. [PubMed:35570516 ]
- Mileriene J, Serniene L, Kondrotiene K, Santarmaki V, Kourkoutas Y, Vasiliauskaite A, Lauciene L, Malakauskas M: Indigenous Lactococcus lactis with Probiotic Properties: Evaluation of Wet, Thermally- and Freeze-Dried Raisins as Supports for Cell Immobilization, Viability and Aromatic Profile in Fresh Curd Cheese. Foods. 2022 Apr 30;11(9):1311. doi: 10.3390/foods11091311. [PubMed:35564034 ]
- Haridevamuthu B, Manjunathan T, Guru A, Ranjith Wilson Alphonse C, Boopathi S, Murugan R, Gatasheh MK, Atef Hatamleh A, Juliet A, Gopinath P, Arockiaraj J: Amelioration of acrylamide induced neurotoxicity by benzo[b]thiophene analogs via glutathione redox dynamics in zebrafish larvae. Brain Res. 2022 Aug 1;1788:147941. doi: 10.1016/j.brainres.2022.147941. Epub 2022 May 10. [PubMed:35550141 ]
- LOTUS database [Link]
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