Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 16:56:16 UTC |
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Updated at | 2022-09-05 16:56:16 UTC |
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NP-MRD ID | NP0216817 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2-amino-1,3-dihydroxyheptadec-6-en-4-yl)oxysulfonic acid |
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Description | [(2-Amino-1,3-dihydroxyheptadec-6-en-4-yl)oxy]sulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). [(2-Amino-1,3-dihydroxyheptadec-6-en-4-yl)oxy]sulfonic acid is a very strong basic compound (based on its pKa). |
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Structure | CCCCCCCCCCC=CCC(OS(O)(=O)=O)C(O)C(N)CO InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23) |
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Synonyms | Value | Source |
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[(2-Amino-1,3-dihydroxyheptadec-6-en-4-yl)oxy]sulfonate | Generator | [(2-Amino-1,3-dihydroxyheptadec-6-en-4-yl)oxy]sulphonate | Generator | [(2-Amino-1,3-dihydroxyheptadec-6-en-4-yl)oxy]sulphonic acid | Generator |
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Chemical Formula | C17H35NO6S |
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Average Mass | 381.5300 Da |
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Monoisotopic Mass | 381.21851 Da |
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IUPAC Name | [(2-amino-1,3-dihydroxyheptadec-6-en-4-yl)oxy]sulfonic acid |
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Traditional Name | (2-amino-1,3-dihydroxyheptadec-6-en-4-yl)oxysulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCC=CCC(OS(O)(=O)=O)C(O)C(N)CO |
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InChI Identifier | InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23) |
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InChI Key | KZLMQHDECHRBBR-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Sulfuric acid esters |
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Direct Parent | Sulfuric acid monoesters |
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Alternative Parents | |
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Substituents | - Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- 1,2-aminoalcohol
- Secondary alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Alcohol
- 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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