Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 20:31:49 UTC |
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Updated at | 2022-09-01 20:31:49 UTC |
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NP-MRD ID | NP0142071 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-[(16r,17r)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulfonic acid |
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Description | {3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. It was first documented in 2006 (PMID: 30000380). Based on a literature review a small amount of articles have been published on {3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulfonic acid (PMID: 33805414) (PMID: 20606697) (PMID: 17456979). |
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Structure | CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 InChI=1S/C31H56O7S/c1-2-3-4-5-16-19-22-30(33)31(34)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-27-24-28(32)26-29(25-27)38-39(35,36)37/h24-26,30-34H,2-23H2,1H3,(H,35,36,37)/t30-,31-/m1/s1 |
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Synonyms | Value | Source |
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{3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulfonate | Generator | {3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulphonate | Generator | {3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulphonic acid | Generator |
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Chemical Formula | C31H56O7S |
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Average Mass | 572.8400 Da |
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Monoisotopic Mass | 572.37468 Da |
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IUPAC Name | {3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulfonic acid |
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Traditional Name | {3-[(16R,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 |
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InChI Identifier | InChI=1S/C31H56O7S/c1-2-3-4-5-16-19-22-30(33)31(34)23-20-17-14-12-10-8-6-7-9-11-13-15-18-21-27-24-28(32)26-29(25-27)38-39(35,36)37/h24-26,30-34H,2-23H2,1H3,(H,35,36,37)/t30-,31-/m1/s1 |
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InChI Key | WCKTYVLAIUWOQF-FIRIVFDPSA-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 phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl 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 | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Secondary alcohol
- 1,2-diol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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