Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 00:14:23 UTC |
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Updated at | 2022-09-02 00:14:24 UTC |
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NP-MRD ID | NP0145109 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methyl]phenyl}oxidanesulfonic acid |
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Description | {2-Formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl]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. {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methyl]phenyl}oxidanesulfonic acid is found in Siphonodictyon coralliphagum. Based on a literature review very few articles have been published on {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl]phenyl}oxidanesulfonic acid. |
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Structure | CC1CC=C2C(CCCC2(C)C)C1(C)CC1=CC(O)=C(O)C(C=O)=C1OS(O)(=O)=O InChI=1S/C22H30O7S/c1-13-7-8-16-17(6-5-9-21(16,2)3)22(13,4)11-14-10-18(24)19(25)15(12-23)20(14)29-30(26,27)28/h8,10,12-13,17,24-25H,5-7,9,11H2,1-4H3,(H,26,27,28) |
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Synonyms | Value | Source |
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{2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl]phenyl}oxidanesulfonate | Generator | {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl]phenyl}oxidanesulphonate | Generator | {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl]phenyl}oxidanesulphonic acid | Generator |
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Chemical Formula | C22H30O7S |
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Average Mass | 438.5400 Da |
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Monoisotopic Mass | 438.17122 Da |
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IUPAC Name | {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)methyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {2-formyl-3,4-dihydroxy-6-[(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methyl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CC=C2C(CCCC2(C)C)C1(C)CC1=CC(O)=C(O)C(C=O)=C1OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C22H30O7S/c1-13-7-8-16-17(6-5-9-21(16,2)3)22(13,4)11-14-10-18(24)19(25)15(12-23)20(14)29-30(26,27)28/h8,10,12-13,17,24-25H,5-7,9,11H2,1-4H3,(H,26,27,28) |
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InChI Key | SWQYHJQOVFWSLJ-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
- Hydroxybenzaldehyde
- Benzaldehyde
- Benzoyl
- Catechol
- Phenoxy compound
- Aryl-aldehyde
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Vinylogous acid
- Organooxygen compound
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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