Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:31:10 UTC |
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Updated at | 2022-09-09 22:31:10 UTC |
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NP-MRD ID | NP0291427 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5-oxo-1,4-dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | (5-Oxo-1,4-dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (5-oxo-1,4-dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Carex distachya. Based on a literature review very few articles have been published on (5-oxo-1,4-dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. |
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Structure | COC1=CC(C=CC(=O)OCC2COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO2)=CC=C1O InChI=1S/C42H70O7/c1-46-40-34-37(29-31-39(40)43)30-32-42(45)49-36-38-35-48-41(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-33-47-38/h29-32,34,38,43H,2-28,33,35-36H2,1H3 |
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Synonyms | Value | Source |
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(5-oxo-1,4-Dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C42H70O7 |
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Average Mass | 687.0150 Da |
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Monoisotopic Mass | 686.51215 Da |
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IUPAC Name | (5-oxo-1,4-dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | (5-oxo-1,4-dioxacyclotritriacontan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C=CC(=O)OCC2COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO2)=CC=C1O |
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InChI Identifier | InChI=1S/C42H70O7/c1-46-40-34-37(29-31-39(40)43)30-32-42(45)49-36-38-35-48-41(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-33-47-38/h29-32,34,38,43H,2-28,33,35-36H2,1H3 |
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InChI Key | MTXXWFXUHBQQIU-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Methoxyphenol
- Phenoxy compound
- Anisole
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Fatty acid ester
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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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