Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 04:03:25 UTC |
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Updated at | 2022-09-08 04:03:25 UTC |
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NP-MRD ID | NP0261576 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid |
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Description | {3-Hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}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. {3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid is found in Pentapora fascialis. {3-Hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC=CC=CCC(CC(CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)SSC(CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)CC(CC=CC=CC)OS(O)(=O)=O)OS(O)(=O)=O InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56) |
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Synonyms | Value | Source |
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{3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonate | Generator | {3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulphooxy)phenyl]-9-(sulphooxy)pentadeca-11,13-dien-7-yl}disulphanyl)-9-(sulphooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulphonate | Generator | {3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulphooxy)phenyl]-9-(sulphooxy)pentadeca-11,13-dien-7-yl}disulphanyl)-9-(sulphooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulphonic acid | Generator |
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Chemical Formula | C42H62O18S6 |
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Average Mass | 1047.3000 Da |
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Monoisotopic Mass | 1046.22604 Da |
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IUPAC Name | {3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid |
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Traditional Name | {3-hydroxy-5-[7-({1-[3-hydroxy-5-(sulfooxy)phenyl]-9-(sulfooxy)pentadeca-11,13-dien-7-yl}disulfanyl)-9-(sulfooxy)pentadeca-11,13-dien-1-yl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC=CC=CCC(CC(CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)SSC(CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)CC(CC=CC=CC)OS(O)(=O)=O)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56) |
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InChI Key | PYYRTLQGPPHIPM-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 | |
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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
- Monocyclic benzene moiety
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Sulfuric acid ester
- Benzenoid
- Organic disulfide
- Dialkyldisulfide
- Sulfenyl compound
- Organic oxide
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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