Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 16:35:38 UTC |
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Updated at | 2022-09-05 16:35:38 UTC |
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NP-MRD ID | NP0216567 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 15-(furan-3-yl)-12-(methoxycarbonyl)-6-methyl-2-(4-methylpent-3-en-1-yl)-9-(prop-1-en-2-yl)pentadeca-2,6,12-trienoic acid |
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Description | 15-(Furan-3-yl)-12-(methoxycarbonyl)-6-methyl-2-(4-methylpent-3-en-1-yl)-9-(prop-1-en-2-yl)pentadeca-2,6,12-trienoic 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 15-(furan-3-yl)-12-(methoxycarbonyl)-6-methyl-2-(4-methylpent-3-en-1-yl)-9-(prop-1-en-2-yl)pentadeca-2,6,12-trienoic acid. |
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Structure | COC(=O)C(CCC(CC=C(C)CCC=C(CCC=C(C)C)C(O)=O)C(C)=C)=CCCC1=COC=C1 InChI=1S/C31H44O5/c1-23(2)10-7-13-28(30(32)33)14-8-11-25(5)16-17-27(24(3)4)18-19-29(31(34)35-6)15-9-12-26-20-21-36-22-26/h10,14-16,20-22,27H,3,7-9,11-13,17-19H2,1-2,4-6H3,(H,32,33) |
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Synonyms | Value | Source |
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15-(Furan-3-yl)-12-(methoxycarbonyl)-6-methyl-2-(4-methylpent-3-en-1-yl)-9-(prop-1-en-2-yl)pentadeca-2,6,12-trienoate | Generator |
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Chemical Formula | C31H44O5 |
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Average Mass | 496.6880 Da |
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Monoisotopic Mass | 496.31887 Da |
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IUPAC Name | 15-(furan-3-yl)-6-methyl-12-(methyl carboxy)-2-(4-methylpent-3-en-1-yl)-9-(prop-1-en-2-yl)pentadeca-2,6,12-trienoic acid |
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Traditional Name | 15-(furan-3-yl)-6-methyl-12-(methyl carboxy)-2-(4-methylpent-3-en-1-yl)-9-(prop-1-en-2-yl)pentadeca-2,6,12-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(CCC(CC=C(C)CCC=C(CCC=C(C)C)C(O)=O)C(C)=C)=CCCC1=COC=C1 |
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InChI Identifier | InChI=1S/C31H44O5/c1-23(2)10-7-13-28(30(32)33)14-8-11-25(5)16-17-27(24(3)4)18-19-29(31(34)35-6)15-9-12-26-20-21-36-22-26/h10,14-16,20-22,27H,3,7-9,11-13,17-19H2,1-2,4-6H3,(H,32,33) |
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InChI Key | PBCBDHMMJKUXAN-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 | 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
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Furan
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Heteroaromatic compound
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carboxylic acid
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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