Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 02:07:19 UTC |
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Updated at | 2022-09-05 02:07:20 UTC |
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NP-MRD ID | NP0206036 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(heptadec-8-en-1-yl)-3-[2-(heptadec-8-en-1-yl)-4,6-dihydroxyphenyl]-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione |
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Description | 2-(Heptadec-8-en-1-yl)-3-[2-(heptadec-8-en-1-yl)-4,6-dihydroxyphenyl]-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 2-(heptadec-8-en-1-yl)-3-[2-(heptadec-8-en-1-yl)-4,6-dihydroxyphenyl]-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione is found in Ardisia gigantifolia. 2-(Heptadec-8-en-1-yl)-3-[2-(heptadec-8-en-1-yl)-4,6-dihydroxyphenyl]-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCCCCC=CCCCCCCCC1=CC(O)=CC(O)=C1C1=C(CCCCCCCC=CCCCCCCCC)C(=O)C(O)=C(C)C1=O InChI=1S/C47H74O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-40(48)37-42(49)43(39)44-41(47(52)46(51)38(3)45(44)50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,48-49,51H,4-17,22-35H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C47H74O5 |
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Average Mass | 719.1040 Da |
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Monoisotopic Mass | 718.55363 Da |
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IUPAC Name | 2-(heptadec-8-en-1-yl)-3-[2-(heptadec-8-en-1-yl)-4,6-dihydroxyphenyl]-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2-(heptadec-8-en-1-yl)-3-[2-(heptadec-8-en-1-yl)-4,6-dihydroxyphenyl]-6-hydroxy-5-methylcyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCC=CCCCCCCCC1=CC(O)=CC(O)=C1C1=C(CCCCCCCC=CCCCCCCCC)C(=O)C(O)=C(C)C1=O |
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InChI Identifier | InChI=1S/C47H74O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-36-40(48)37-42(49)43(39)44-41(47(52)46(51)38(3)45(44)50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,36-37,48-49,51H,4-17,22-35H2,1-3H3 |
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InChI Key | GJLCKIUPGUBWSY-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 resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Resorcinols |
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Alternative Parents | |
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Substituents | - P-benzoquinone
- Quinone
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Cyclic ketone
- Enol
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- 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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