Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:34:39 UTC |
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Updated at | 2022-09-12 16:34:39 UTC |
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NP-MRD ID | NP0330832 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[(8z)-16-(3,5-dihydroxyphenyl)hexadec-8-en-1-yl]-2-methylbenzene-1,3-diol |
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Description | 2-Methyl-5-[(8Z)-16-(3,5-dihydroxyphenyl)-8-hexadecenyl]-1,3-benzenediol 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. 5-[(8z)-16-(3,5-dihydroxyphenyl)hexadec-8-en-1-yl]-2-methylbenzene-1,3-diol is found in Grevillea glauca. Based on a literature review very few articles have been published on 2-Methyl-5-[(8Z)-16-(3,5-dihydroxyphenyl)-8-hexadecenyl]-1,3-benzenediol. |
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Structure | CC1=C(O)C=C(CCCCCCC\C=C/CCCCCCCC2=CC(O)=CC(O)=C2)C=C1O InChI=1S/C29H42O4/c1-23-28(32)20-25(21-29(23)33)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-18-26(30)22-27(31)19-24/h2-3,18-22,30-33H,4-17H2,1H3/b3-2- |
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Synonyms | Not Available |
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Chemical Formula | C29H42O4 |
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Average Mass | 454.6510 Da |
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Monoisotopic Mass | 454.30831 Da |
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IUPAC Name | 5-[(8Z)-16-(3,5-dihydroxyphenyl)hexadec-8-en-1-yl]-2-methylbenzene-1,3-diol |
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Traditional Name | 5-[(8Z)-16-(3,5-dihydroxyphenyl)hexadec-8-en-1-yl]-2-methylbenzene-1,3-diol |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(O)C=C(CCCCCCC\C=C/CCCCCCCC2=CC(O)=CC(O)=C2)C=C1O |
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InChI Identifier | InChI=1S/C29H42O4/c1-23-28(32)20-25(21-29(23)33)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-18-26(30)22-27(31)19-24/h2-3,18-22,30-33H,4-17H2,1H3/b3-2- |
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InChI Key | VTCSBYCNJOKHOB-IHWYPQMZSA-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 | - Resorcinol
- O-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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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