Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:42:55 UTC |
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Updated at | 2021-07-15 16:46:30 UTC |
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NP-MRD ID | NP0003474 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-Hydroxyyanuthone A |
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Provided By | NPAtlas |
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Description | [(1R,2R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl]methyl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 1-Hydroxyyanuthone A is found in Aspergillus niger. It was first documented in 2000 (PMID: 11031048). Based on a literature review very few articles have been published on [(1R,2R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl]methyl acetate. |
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Structure | [H]OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]12O[C@]1([H])[C@]([H])(O[H])C(=C([H])C2=O)C([H])([H])OC(=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H] InChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(27)13-20(15-29-19(4)26)22(28)23(24)30-24/h7,10-11,13,22-23,25,28H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24+/m1/s1 |
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Synonyms | Value | Source |
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[(1R,2R)-2-Hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetic acid | Generator |
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Chemical Formula | C24H34O6 |
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Average Mass | 418.5300 Da |
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Monoisotopic Mass | 418.23554 Da |
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IUPAC Name | [(1R,2R,6R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
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Traditional Name | [(1R,2R,6R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1=CC(=O)C2(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CO)O[C@@H]2[C@@H]1O |
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InChI Identifier | InChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(27)13-20(15-29-19(4)26)22(28)23(24)30-24/h7,10-11,13,22-23,25,28H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24?/m1/s1 |
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InChI Key | GZWIBJOEECGLTA-GDKWXELFSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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
- Fatty alcohol
- Cyclohexenone
- Fatty acyl
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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