Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 03:19:50 UTC |
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Updated at | 2022-09-09 03:19:50 UTC |
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NP-MRD ID | NP0278340 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-{2,5-dihydroxy-3-[(2z,6e,10e,13s)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-1-yl]phenyl}acetate |
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Description | CHEMBL492026 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 2-{2,5-dihydroxy-3-[(2z,6e,10e,13s)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-1-yl]phenyl}acetate is found in Sargassum siliquastrum. Based on a literature review very few articles have been published on CHEMBL492026. |
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Structure | COC(=O)CC1=CC(O)=CC(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)C(=O)[C@@H](O)C=C(C)C)=C1O InChI=1S/C29H40O6/c1-19(2)15-26(31)28(33)22(5)12-8-11-20(3)9-7-10-21(4)13-14-23-16-25(30)17-24(29(23)34)18-27(32)35-6/h9,12-13,15-17,26,30-31,34H,7-8,10-11,14,18H2,1-6H3/b20-9+,21-13-,22-12+/t26-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | methyl 2-{2,5-dihydroxy-3-[(2Z,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-1-yl]phenyl}acetate |
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Traditional Name | methyl {2,5-dihydroxy-3-[(2Z,6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-1-yl]phenyl}acetate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CC1=CC(O)=CC(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)C(=O)[C@@H](O)C=C(C)C)=C1O |
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InChI Identifier | InChI=1S/C29H40O6/c1-19(2)15-26(31)28(33)22(5)12-8-11-20(3)9-7-10-21(4)13-14-23-16-25(30)17-24(29(23)34)18-27(32)35-6/h9,12-13,15-17,26,30-31,34H,7-8,10-11,14,18H2,1-6H3/b20-9+,21-13-,22-12+/t26-/m0/s1 |
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InChI Key | FNUGYZQRFXZSJL-WIJMTJRTSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Long chain fatty alcohol
- Prenylbenzoquinol
- Fatty alcohol
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Acyloin
- Monocyclic benzene moiety
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Methyl ester
- Alpha,beta-unsaturated ketone
- Alpha-hydroxy ketone
- Acryloyl-group
- Enone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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