Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 17:02:26 UTC |
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Updated at | 2022-09-12 17:02:26 UTC |
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NP-MRD ID | NP0331063 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-[(2r,4ar,8ar)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1h-naphthalen-2-yl]prop-2-enoate |
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Description | Methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-enoate belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. methyl 2-[(2r,4ar,8ar)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1h-naphthalen-2-yl]prop-2-enoate is found in Cassinia uncata. It was first documented in 1993 (PMID: 36137062). Based on a literature review a significant number of articles have been published on methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-enoate (PMID: 36137063) (PMID: 36137748) (PMID: 36137747) (PMID: 36137746) (PMID: 36137745) (PMID: 36137744). |
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Structure | COC(=O)C(=C)[C@@H]1CC[C@@]2(C)CCC=C(CO)[C@@H]2C1 InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3/t12-,14+,16-/m1/s1 |
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Synonyms | Value | Source |
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Methyl 2-[(2R,4ar,8ar)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-enoic acid | Generator |
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Chemical Formula | C16H24O3 |
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Average Mass | 264.3650 Da |
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Monoisotopic Mass | 264.17254 Da |
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IUPAC Name | methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]prop-2-enoate |
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Traditional Name | methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(=C)[C@@H]1CC[C@@]2(C)CCC=C(CO)[C@@H]2C1 |
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InChI Identifier | InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3/t12-,14+,16-/m1/s1 |
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InChI Key | HAGXVVCJLUEXCT-IVMMDQJWSA-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 eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Sesquiterpenoids |
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Direct Parent | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | - Salisbury L, Baraitser L: Depressing time: Waiting, melancholia, and the psychoanalytic practice of care. 2020. [PubMed:36137063 ]
- Heimer G, Neuser S, Ben-Zeev B, Ebrahimi-Fakhari D: TECPR2-Related Hereditary Sensory and Autonomic Neuropathy with Intellectual Disability. 1993. [PubMed:36137062 ]
- Tibbe D, Ferle P, Krisp C, Nampoothiri S, Mirzaa G, Assaf M, Parikh S, Kutsche K, Kreienkamp HJ: Regulation of Liprin-alpha phase separation by CASK is disrupted by a mutation in its CaM kinase domain. Life Sci Alliance. 2022 Sep 22;5(10). pii: 5/10/e202201512. doi: 10.26508/lsa.202201512. Print 2022 Oct. [PubMed:36137748 ]
- Sengupta R, Mihelc EM, Angel S, Lanman JK, Kuhn RJ, Stahelin RV: Contribution of the Golgi apparatus in morphogenesis of a virus-induced cytopathic vacuolar system. Life Sci Alliance. 2022 Sep 22;5(10). pii: 5/10/e202000887. doi: 10.26508/lsa.202000887. Print 2022 Oct. [PubMed:36137747 ]
- Cui Y, Peng S, Czaplicki L, Yang T: Protecting minors from tobacco products: public interest litigation enables enforcement in China. Tob Control. 2022 Sep 22. pii: tc-2022-057615. doi: 10.1136/tc-2022-057615. [PubMed:36137746 ]
- Kneihsl M, Hinteregger N, Nistl O, Deutschmann H, Horner S, Poltrum B, Fandler-Hofler S, Hatab I, Haidegger M, Pinter D, Pichler A, Willeit K, Knoflach M, Enzinger C, Gattringer T: Post-reperfusion hyperperfusion after endovascular stroke treatment: a prospective comparative study of TCD versus MRI. J Neurointerv Surg. 2022 Sep 22. pii: jnis-2022-019213. doi: 10.1136/jnis-2022-019213. [PubMed:36137745 ]
- Yusuf H, Rasheed A, Kim H, Conrad MB, Hetts SW: Identifying racial disparities in hereditary hemorrhagic telangiectasia. J Neurointerv Surg. 2022 Sep 22. pii: jnis-2022-019162. doi: 10.1136/jnis-2022-019162. [PubMed:36137744 ]
- Housley SB, Monteiro A, Khawar WI, Donnelly BM, Lian MX, Fritz AG, Waqas M, Cappuzzo JM, Snyder KV, Siddiqui AH, Levy EI, Davies JM: Volumetric resolution of chronic subdural hematomas treated with surgical evacuation versus middle meningeal artery embolization during immediate, early, and late follow up: propensity-score matched cohorts. J Neurointerv Surg. 2022 Sep 22. pii: jnis-2022-019427. doi: 10.1136/jnis-2022-019427. [PubMed:36137743 ]
- Thornhill MH, Crum A, Campbell R, Stone T, Lee EC, Bradburn M, Fibisan V, Dayer M, Prendergast BD, Lockhart P, Baddour L, Nicoll J: Temporal association between invasive procedures and infective endocarditis. Heart. 2022 Sep 22. pii: heartjnl-2022-321519. doi: 10.1136/heartjnl-2022-321519. [PubMed:36137742 ]
- Plantone D, Locci S, Bergantini L, Manco C, Cortese R, Meocci M, Cavallaro D, d'Alessandro M, Bargagli E, De Stefano N: Brain neuronal and glial damage during acute COVID-19 infection in absence of clinical neurological manifestations. J Neurol Neurosurg Psychiatry. 2022 Sep 22. pii: jnnp-2022-329933. doi: 10.1136/jnnp-2022-329933. [PubMed:36137741 ]
- LOTUS database [Link]
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