Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 12:04:47 UTC |
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Updated at | 2022-09-12 12:04:48 UTC |
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NP-MRD ID | NP0328526 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-[(4e,6e,8s,11z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trien-1-yl]-2-oxo-5h-pyrrol-1-yl}acetic acid |
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Description | 2-{3-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on 2-{3-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid. |
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Structure | COC(=O)C(O)C\C(C)=C/CC[C@H](C)\C=C\C=C(/C)CCCC1=CCN(CC(O)=O)C1=O InChI=1S/C25H37NO6/c1-18(10-6-12-20(3)16-22(27)25(31)32-4)8-5-9-19(2)11-7-13-21-14-15-26(24(21)30)17-23(28)29/h5,8-9,12,14,18,22,27H,6-7,10-11,13,15-17H2,1-4H3,(H,28,29)/b8-5+,19-9+,20-12-/t18-,22?/m1/s1 |
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Synonyms | Value | Source |
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2-{3-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetate | Generator |
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Chemical Formula | C25H37NO6 |
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Average Mass | 447.5720 Da |
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Monoisotopic Mass | 447.26209 Da |
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IUPAC Name | 2-{3-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trien-1-yl]-2-oxo-2,5-dihydro-1H-pyrrol-1-yl}acetic acid |
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Traditional Name | {3-[(4E,6E,8S,11Z)-14-hydroxy-15-methoxy-4,8,12-trimethyl-15-oxopentadeca-4,6,11-trien-1-yl]-2-oxo-5H-pyrrol-1-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(O)C\C(C)=C/CC[C@H](C)\C=C\C=C(/C)CCCC1=CCN(CC(O)=O)C1=O |
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InChI Identifier | InChI=1S/C25H37NO6/c1-18(10-6-12-20(3)16-22(27)25(31)32-4)8-5-9-19(2)11-7-13-21-14-15-26(24(21)30)17-23(28)29/h5,8-9,12,14,18,22,27H,6-7,10-11,13,15-17H2,1-4H3,(H,28,29)/b8-5+,19-9+,20-12-/t18-,22?/m1/s1 |
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InChI Key | QPDZPWIKRHCGIW-SNZVDEBFSA-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 | Not Available |
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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
- Alpha-amino acid or derivatives
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Methyl ester
- Tertiary carboxylic acid amide
- Pyrroline
- Carboxamide group
- Carboxylic acid ester
- Secondary alcohol
- Lactam
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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