Record Information |
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Version | 2.0 |
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Created at | 2023-11-15 00:00:28 UTC |
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Updated at | 2024-09-03 04:18:04 UTC |
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NP-MRD ID | NP0332116 |
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Natural Product DOI | https://doi.org/10.57994/1273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-homoectoine |
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Description | 783339-87-7 Is also known as homoectoine. It was first documented in 2023 (PMID: 37996925). Based on a literature review a significant number of articles have been published on 783339-87-7 (PMID: 37996924) (PMID: 37996923) (PMID: 37996922) (PMID: 37996921). |
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Structure | InChI=1S/C7H12N2O2/c1-5-8-4-2-3-6(9-5)7(10)11/h6H,2-4H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1 |
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Synonyms | Value | Source |
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4,5,6,7-Tetrahydro-2-methyl-1H-(1,3)-diazepine-4-carboxylic acid | MeSH | Homoectoine | MeSH |
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Chemical Formula | C7H12N2O2 |
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Average Mass | 156.1850 Da |
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Monoisotopic Mass | 156.08988 Da |
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IUPAC Name | (4S)-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-4-carboxylic acid |
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Traditional Name | (4S)-2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=N[C@@H](CCCN1)C(O)=O |
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InChI Identifier | InChI=1S/C7H12N2O2/c1-5-8-4-2-3-6(9-5)7(10)11/h6H,2-4H2,1H3,(H,8,9)(H,10,11)/t6-/m0/s1 |
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InChI Key | DUXQJVAWRJYWOK-LURJTMIESA-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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1D_DEPT NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, experimental) | Not Available | Friedrich Schiller University Jena | Muhaiminatul Azizah | 2024-05-04 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, D2O, experimental) | Not Available | Friedrich Schiller University Jena | Muhaiminatul Azizah | 2023-11-15 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, D2O, experimental) | Not Available | Friedrich Schiller University Jena | Muhaiminatul Azizah | 2023-11-15 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, D2O, experimental) | Not Available | Friedrich Schiller University Jena | Muhaiminatul Azizah | 2023-11-15 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, experimental) | Not Available | Friedrich Schiller University Jena | Muhaiminatul Azizah | 2023-11-15 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, experimental) | Not Available | Friedrich Schiller University Jena | Muhaiminatul Azizah | 2023-11-15 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500.18400144, D2O, simulated) | muhaiminatul.azizah@uni-jena.de | Friedrich Schiller University Jena | Muhaiminatu Azizah | 2024-05-04 | View Spectrum |
| Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Classification | Not classified |
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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 | - Tumminelli C, Burlo F, Pastore S, Severini GM, Berti I, Marchini S, Zanon D, De Martino E, Tommasini A: Erythropoietic protoporphyria: case reports for clinical and therapeutic hints. Ital J Pediatr. 2023 Nov 23;49(1):156. doi: 10.1186/s13052-023-01544-2. [PubMed:37996925 ]
- Steinberg N, Galleguillos D, Zaidi A, Horkey M, Sipione S: Naive Huntington's disease microglia mount a normal response to inflammatory stimuli but display a partially impaired development of innate immune tolerance that can be counteracted by ganglioside GM1. J Neuroinflammation. 2023 Nov 23;20(1):276. doi: 10.1186/s12974-023-02963-y. [PubMed:37996924 ]
- Rajasundaram S, Zebardast N, Mehta P, Khawaja AP, Warwick A, Duchinski K, Burgess S, Gill D, Segre AV, Wiggs J: TIE1 and TEK signalling, intraocular pressure, and primary open-angle glaucoma: a Mendelian randomization study. J Transl Med. 2023 Nov 24;21(1):847. doi: 10.1186/s12967-023-04737-9. [PubMed:37996923 ]
- Takashima Y, Yamamoto K, Degawa Y, Guo Y, Nishizawa T, Ohta H, Narisawa K: Detection and isolation of a new member of Burkholderiaceae-related endofungal bacteria from Saksenaea boninensis sp. nov., a new thermotolerant fungus in Mucorales. IMA Fungus. 2023 Nov 23;14(1):24. doi: 10.1186/s43008-023-00129-2. [PubMed:37996922 ]
- Gulinaizhaer A, Yang C, Zou M, Ma S, Fan X, Wu G: Detection of monkeypox virus using helicase dependent amplification and recombinase polymerase amplification combined with lateral flow test. Virol J. 2023 Nov 23;20(1):274. doi: 10.1186/s12985-023-02223-8. [PubMed:37996921 ]
- Azizah M, Pohnert G: 2-Homoectoine: An Additional Member of the Ectoine Family from Phyto- and Bacterioplankton Involved in Osmoadaptation. J Nat Prod. 2024 Jan 26;87(1):50-57. doi: 10.1021/acs.jnatprod.3c00766. Epub 2023 Dec 27. [PubMed:38150306 ]
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