Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:39:18 UTC |
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Updated at | 2022-09-11 03:39:18 UTC |
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NP-MRD ID | NP0309213 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s)-3-(methoxycarbonyl)-2-tetradecylpentanedioic acid |
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Description | Isorangiformic acid, also known as isorangiformate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. It was first documented in 2022 (PMID: 36122129). Based on a literature review a significant number of articles have been published on Isorangiformic acid (PMID: 36122121) (PMID: 36123115) (PMID: 36122940) (PMID: 36122933). |
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Structure | CCCCCCCCCCCCCC[C@@H]([C@H](CC(O)=O)C(=O)OC)C(O)=O InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1 |
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Synonyms | Value | Source |
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Isorangiformate | Generator |
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Chemical Formula | C21H38O6 |
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Average Mass | 386.5290 Da |
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Monoisotopic Mass | 386.26684 Da |
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IUPAC Name | (2S,3S)-3-(methyl carboxy)-2-tetradecylpentanedioic acid |
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Traditional Name | (2S,3S)-3-(methyl carboxy)-2-tetradecylpentanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCC[C@@H]([C@H](CC(O)=O)C(=O)OC)C(O)=O |
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InChI Identifier | InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20(24)25)18(16-19(22)23)21(26)27-2/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1 |
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InChI Key | MZWQZYDNVSKPPF-ROUUACIJSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | - von Eckardstein A: High Density Lipoproteins: Is There a Comeback as a Therapeutic Target?. 2022. [PubMed:36122121 ]
- Olie RH, van der Meijden PEJ, Spronk HMH, ten Cate H: Antithrombotic Therapy: Prevention and Treatment of Atherosclerosis and Atherothrombosis. 2022. [PubMed:36122129 ]
- Gerrard A, Dawson C: Homocystinuria diagnosis and management: it is not all classical. J Clin Pathol. 2022 Sep 19. pii: jcp-2021-208029. doi: 10.1136/jcp-2021-208029. [PubMed:36123115 ]
- Clarizio L, Springer NL, Zachariah TT: The Utility of Bile Acids for the Diagnosis of Liver Disease in Exotic Animals. Vet Clin North Am Exot Anim Pract. 2022 Sep;25(3):563-584. doi: 10.1016/j.cvex.2022.05.001. [PubMed:36122940 ]
- Beura LK, Scott MC, Pierson MJ, Joag V, Wijeyesinghe S, Semler MR, Quarnstrom CF, Busman-Sahay K, Estes JD, Hamilton SE, Vezys V, O'Connor DH, Masopust D: Novel Lymphocytic Choriomeningitis Virus Strain Sustains Abundant Exhausted Progenitor CD8 T Cells without Systemic Viremia. J Immunol. 2022 Nov 1;209(9):1691-1702. doi: 10.4049/jimmunol.2200320. Epub 2022 Sep 19. [PubMed:36122933 ]
- LOTUS database [Link]
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