Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:29:02 UTC |
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Updated at | 2021-06-22 17:29:03 UTC |
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NP-MRD ID | NP0043917 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Lactone diacid 7-O-n-butyl ester |
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Description | (2R)-2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-carboxylic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Lactone diacid 7-O-n-butyl ester is found in Talaromyces rugulosus. It was first documented in 2017 (PMID: 29135916). Based on a literature review very few articles have been published on (2R)-2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-carboxylic acid. |
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Structure | CCCCOC(=O)CC[C@]1(OC(=O)C(O)=C1C1=CC=CC=C1)C(O)=O InChI=1S/C18H20O7/c1-2-3-11-24-13(19)9-10-18(17(22)23)14(15(20)16(21)25-18)12-7-5-4-6-8-12/h4-8,20H,2-3,9-11H2,1H3,(H,22,23)/t18-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-(3-Butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-carboxylate | Generator |
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Chemical Formula | C18H20O7 |
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Average Mass | 348.3510 Da |
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Monoisotopic Mass | 348.12090 Da |
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IUPAC Name | (2R)-2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenyl-2,5-dihydrofuran-2-carboxylic acid |
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Traditional Name | (2R)-2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCOC(=O)CC[C@]1(OC(=O)C(O)=C1C1=CC=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C18H20O7/c1-2-3-11-24-13(19)9-10-18(17(22)23)14(15(20)16(21)25-18)12-7-5-4-6-8-12/h4-8,20H,2-3,9-11H2,1H3,(H,22,23)/t18-/m1/s1 |
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InChI Key | UYFHDPQUHCRWMW-GOSISDBHSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Benzenoid
- 2-furanone
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Enol
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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