Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 06:46:57 UTC |
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Updated at | 2022-09-10 06:46:57 UTC |
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NP-MRD ID | NP0296901 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1,2,4a-trimethyl-5-oxo-hexahydro-2h-naphthalen-1-yl)acetic acid |
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Description | 2-(1,2,4A-trimethyl-5-oxo-decahydronaphthalen-1-yl)acetic acid belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. (1,2,4a-trimethyl-5-oxo-hexahydro-2h-naphthalen-1-yl)acetic acid is found in Dactylospongia elegans. It was first documented in 2022 (PMID: 36113818). Based on a literature review a significant number of articles have been published on 2-(1,2,4a-trimethyl-5-oxo-decahydronaphthalen-1-yl)acetic acid (PMID: 36115640) (PMID: 36113566) (PMID: 36111603) (PMID: 36110351). |
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Structure | CC1CCC2(C)C(CCCC2=O)C1(C)CC(O)=O InChI=1S/C15H24O3/c1-10-7-8-14(2)11(5-4-6-12(14)16)15(10,3)9-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18) |
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Synonyms | Value | Source |
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2-(1,2,4a-Trimethyl-5-oxo-decahydronaphthalen-1-yl)acetate | Generator |
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Chemical Formula | C15H24O3 |
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Average Mass | 252.3540 Da |
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Monoisotopic Mass | 252.17254 Da |
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IUPAC Name | 2-(1,2,4a-trimethyl-5-oxo-decahydronaphthalen-1-yl)acetic acid |
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Traditional Name | (1,2,4a-trimethyl-5-oxo-hexahydro-2H-naphthalen-1-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2(C)C(CCCC2=O)C1(C)CC(O)=O |
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InChI Identifier | InChI=1S/C15H24O3/c1-10-7-8-14(2)11(5-4-6-12(14)16)15(10,3)9-13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18) |
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InChI Key | XSULRTJPELTEQJ-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 ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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 | 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 | - Bivar Matias SC, de Azevedo B, da Costa Filho JDB, Lima MM, Moura AD, Arantes Martins DR, de Sousa Junior FC, Santos ESD: Enhancing the expression of multi-antigen chimeric TGAGS/BST protein from Toxoplasma gondii in Escherichia coli BL 21 Star during batch cultivation. Protein Expr Purif. 2023 Jan;201:106173. doi: 10.1016/j.pep.2022.106173. Epub 2022 Sep 15. [PubMed:36115640 ]
- Ying W, Li X, Lian Z, Xu Y, Zhang J: An integrated process using acetic acid hydrolysis and deep eutectic solvent pretreatment for xylooligosaccharides and monosaccharides production from wheat bran. Bioresour Technol. 2022 Nov;363:127966. doi: 10.1016/j.biortech.2022.127966. Epub 2022 Sep 14. [PubMed:36113818 ]
- Patel S, Shukla J, Jain S, Paliwal V, Tripathi N, Paliwal S, Sharma S: Repositioning of tubocurarine as analgesic and anti-inflammatory agent: Exploring beyond myorelaxant activity. Biochem Pharmacol. 2022 Nov;205:115248. doi: 10.1016/j.bcp.2022.115248. Epub 2022 Sep 14. [PubMed:36113566 ]
- Noda H, Koike M, Sakai R, Wada H, Shimojima A, Kuroda K: Preparation of new microporous europium silicate molecular sieve by selective leaching of alkali metal cations from europium silicate Eu-AV-9. Dalton Trans. 2022 Oct 11;51(39):14945-14951. doi: 10.1039/d2dt02608b. [PubMed:36111603 ]
- Custodio L, Slusarczyk S, Matkowski A, Castaneda-Loaiza V, Fernandes E, Pereira C, Rodrigues MJ: A first approach for the micropropagation of the medicinal halophyte Polygonum maritimum L. and phenolic profile of acclimatized plants. Front Plant Sci. 2022 Aug 30;13:960306. doi: 10.3389/fpls.2022.960306. eCollection 2022. [PubMed:36110351 ]
- LOTUS database [Link]
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