Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:40:09 UTC |
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Updated at | 2021-08-19 23:59:21 UTC |
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NP-MRD ID | NP0002776 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,2,3,4-tetrahydronaphthalene |
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Provided By | BMRB![BMRB logo](/attributions/logo_bmrb.svg) |
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Description | 1,2,3,4-Tetrahydronaphthalene, also known as benzocyclohexane or naphthalene 1,2,3,4-tetrahydride, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 1,2,3,4-Tetrahydronaphthalene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 1,2,3,4-Tetrahydronaphthalene (PMID: 23732916) (PMID: 24325207) (PMID: 34449615) (PMID: 33806101). |
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Structure | InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 |
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Synonyms | Value | Source |
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Benzocyclohexane | ChEBI | Naphthalene 1,2,3,4-tetrahydride | ChEBI | Tetralene | ChEBI | Tetralin | HMDB | 1,2,3,4-Tetrahydronaphthalene | ChEBI |
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Chemical Formula | C10H12 |
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Average Mass | 132.2060 Da |
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Monoisotopic Mass | 132.09390 Da |
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IUPAC Name | 1,2,3,4-tetrahydronaphthalene |
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Traditional Name | tetralin |
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CAS Registry Number | Not Available |
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SMILES | C1CCC2=CC=CC=C2C1 |
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InChI Identifier | InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2 |
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InChI Key | CXWXQJXEFPUFDZ-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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| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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, 25 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 | 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, 50 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, 75 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, 101 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, 126 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 | 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, 176 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, 201 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 | 1D NMR | 13C NMR Spectrum (1D, 226 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Tetralins |
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Sub Class | Not Available |
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Direct Parent | Tetralins |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homopolycyclic 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 | |
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Predicted Properties | |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Lemoine F, Maupin I, Lemee L, Lavoie JM, Lemberton JL, Pouilloux Y, Pinard L: Alternative fuel production by catalytic hydroliquefaction of solid municipal wastes, primary sludges and microalgae. Bioresour Technol. 2013 Aug;142:1-8. doi: 10.1016/j.biortech.2013.04.123. Epub 2013 May 11. [PubMed:23732916 ]
- Tomas-Gallardo L, Gomez-Alvarez H, Santero E, Floriano B: Combination of degradation pathways for naphthalene utilization in Rhodococcus sp. strain TFB. Microb Biotechnol. 2014 Mar;7(2):100-13. doi: 10.1111/1751-7915.12096. Epub 2013 Dec 11. [PubMed:24325207 ]
- Ouchi T, Yamazaki M, Maeda T, Hotta A: Mechanical Property of Polypropylene Gels Associated with That of Molten Polypropylenes. Gels. 2021 Jul 23;7(3). pii: gels7030099. doi: 10.3390/gels7030099. [PubMed:34449615 ]
- Arlt S, Petkovic V, Ludwig G, Eichhorn T, Lang H, Ruffer T, Mijatovic S, Maksimovic-Ivanic D, Kaluderovic GN: Arene Ruthenium(II) Complexes Bearing the kappa-P or kappa-P,kappa-S Ph2P(CH2)3SPh Ligand. Molecules. 2021 Mar 25;26(7). pii: molecules26071860. doi: 10.3390/molecules26071860. [PubMed:33806101 ]
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