Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 01:35:00 UTC |
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Updated at | 2022-09-09 01:35:00 UTC |
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NP-MRD ID | NP0277110 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (9z,12z)-octadeca-9,12-dienoate |
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Description | 1-D-arabinitol monolinoleate belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. (2r,3r,4r)-2,3,4,5-tetrahydroxypentyl (9z,12z)-octadeca-9,12-dienoate is found in Hericium erinaceus. It was first documented in 2021 (PMID: 34835684). Based on a literature review a significant number of articles have been published on 1-D-arabinitol monolinoleate (PMID: 34047099) (PMID: 35263632) (PMID: 34624443) (PMID: 33785353). |
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Structure | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h6-7,9-10,20-21,23-26,28H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-,21-,23-/m1/s1 |
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Synonyms | Value | Source |
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1-D-Arabinitol monolinoleic acid | Generator |
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Chemical Formula | C23H42O6 |
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Average Mass | 414.5830 Da |
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Monoisotopic Mass | 414.29814 Da |
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IUPAC Name | (2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate |
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Traditional Name | (2R,3R,4R)-2,3,4,5-tetrahydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO |
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InChI Identifier | InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h6-7,9-10,20-21,23-26,28H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-,21-,23-/m1/s1 |
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InChI Key | QEEPNWSVMUVIFO-ALSMKSPKSA-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 lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Pentose monosaccharide
- Fatty acid ester
- Monosaccharide
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | - Zhao YY, Yu QM, Qiao ZH, Li J, Tang HX, Chen GY, Fu YH: [Chemical constituents from Morinda citrifolia and their inhibitory activities on proliferation of synoviocytes in vitro]. Zhongguo Zhong Yao Za Zhi. 2021 May;46(10):2519-2526. doi: 10.19540/j.cnki.cjcmm.20210224.601. [PubMed:34047099 ]
- Usta DY, Timur B, Teksin ZS: Formulation development, optimization by Box-Behnken design, characterization, in vitro, ex-vivo, and in vivo evaluation of bosentan-loaded self-nanoemulsifying drug delivery system: A novel alternative dosage form for pulmonary arterial hypertension treatment. Eur J Pharm Sci. 2022 Jul 1;174:106159. doi: 10.1016/j.ejps.2022.106159. Epub 2022 Mar 6. [PubMed:35263632 ]
- Zafar A, Imam SS, Alruwaili NK, Alsaidan OA, Elkomy MH, Ghoneim MM, Alshehri S, Ali AMA, Alharbi KS, Yasir M, Noorulla KM, Alzarea SI, Alanazi AS: Development of Piperine-Loaded Solid Self-Nanoemulsifying Drug Delivery System: Optimization, In-Vitro, Ex-Vivo, and In-Vivo Evaluation. Nanomaterials (Basel). 2021 Oct 31;11(11):2920. doi: 10.3390/nano11112920. [PubMed:34835684 ]
- De Pra MAA, Vardanega R, Loss CG: Lipid-based formulations to increase cannabidiol bioavailability: In vitro digestion tests, pre-clinical assessment and clinical trial. Int J Pharm. 2021 Nov 20;609:121159. doi: 10.1016/j.ijpharm.2021.121159. Epub 2021 Oct 6. [PubMed:34624443 ]
- Wu H, Cui Z, Huo Y, Sun Y, Zhang X, Guan J, Mao S: Influence of drug-carrier compatibility and preparation method on the properties of paclitaxel-loaded lipid liquid crystalline nanoparticles. J Pharm Sci. 2021 Jul;110(7):2800-2807. doi: 10.1016/j.xphs.2021.03.016. Epub 2021 Mar 28. [PubMed:33785353 ]
- LOTUS database [Link]
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