Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 12:16:38 UTC |
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Updated at | 2022-09-12 12:16:38 UTC |
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NP-MRD ID | NP0328632 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-α-thujene |
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Description | (+)-Alpha-thujene belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, (+)-alpha-thujene is considered to be an isoprenoid. (+)-α-thujene is found in Acorus calamus, Chamaecyparis formosensis, Citrus aurantiifolia, Citrus reticulata, Cryptotaenia japonica, Mosla chinensis, Myrtus communis, Persicaria minor, Piper aduncum and Tanacetum vulgare. It was first documented in 2022 (PMID: 36091238). Based on a literature review a significant number of articles have been published on (+)-alpha-thujene (PMID: 36080231) (PMID: 35999251) (PMID: 35642401) (PMID: 35567189). |
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Structure | CC(C)[C@]12C[C@H]1C(C)=CC2 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1 |
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Synonyms | Value | Source |
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(1S,5R)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene | ChEBI | (+)-a-Thujene | Generator | (+)-Α-thujene | Generator |
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Chemical Formula | C10H16 |
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Average Mass | 136.2380 Da |
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Monoisotopic Mass | 136.12520 Da |
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IUPAC Name | (1S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene |
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Traditional Name | (+)-α-thujene |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@]12C[C@H]1C(C)=CC2 |
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InChI Identifier | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1 |
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InChI Key | KQAZVFVOEIRWHN-UWVGGRQHSA-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Bicyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Bicyclic monoterpenoid
- Thujane monoterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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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 | - Fu M, Wang Y, Yu Y, Wen J, Cheong MS, Cheang WS, Wu J: Changes of volatile substance composition during processing of nine-processed tangerine peel (Jiuzhi Chenpi) determined by gas chromatography-ion mobility spectrometry. Front Nutr. 2022 Aug 24;9:963655. doi: 10.3389/fnut.2022.963655. eCollection 2022. [PubMed:36091238 ]
- de Moraes AAB, de Jesus Pereira Franco C, Ferreira OO, Varela ELP, do Nascimento LD, Cascaes MM, da Silva DRP, Percario S, de Oliveira MS, de Aguiar Andrade EH: Myrcia paivae O.Berg (Myrtaceae) Essential Oil, First Study of the Chemical Composition and Antioxidant Potential. Molecules. 2022 Aug 25;27(17). pii: molecules27175460. doi: 10.3390/molecules27175460. [PubMed:36080231 ]
- Ghassemi-Golezani K, Nikpour-Rashidabad N, Samea-Andabjadid S: Application of growth promoting hormones alters the composition and antioxidant potential of dill essential oil under salt stress. Sci Rep. 2022 Aug 23;12(1):14349. doi: 10.1038/s41598-022-18717-4. [PubMed:35999251 ]
- Rasool S, Uttra MM, Saleem M, Ahmad F, Younus M, Abbas K, Amanullah -, Amin A: Determination of antioxidant and bimolecular protective effect of Berberis calliobotrys Aitch. ex Koehne extracts and essential oil against H2O2 induced oxidative damage to pBR 322 DNA and RBCs. Pak J Pharm Sci. 2022 Mar;35(2):465-471. [PubMed:35642401 ]
- Salinas M, Calva J, Cartuche L, Valarezo E, Armijos C: Chemical Composition, Enantiomeric Distribution and Anticholinesterase and Antioxidant Activity of the Essential Oil of Diplosthephium juniperinum. Plants (Basel). 2022 Apr 28;11(9). pii: plants11091188. doi: 10.3390/plants11091188. [PubMed:35567189 ]
- LOTUS database [Link]
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