| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 03:44:23 UTC |
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| Updated at | 2022-04-28 03:44:23 UTC |
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| NP-MRD ID | NP0058379 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Melampodin B |
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| Description | (1R,2R,6S,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]Pentadeca-7,12(15)-dien-11-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Melampodin B is found in Melampodium argophyllum, Melampodium cinereum and Melampodium leucanthum. Based on a literature review very few articles have been published on (1R,2R,6S,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]Pentadeca-7,12(15)-dien-11-yl acetate. |
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| Structure | CC(=O)O[C@H]1CC\C(CO)=C/[C@@H]2OC(=O)C(=C)[C@H]2[C@@H]2OC(=O)C1=C2 InChI=1S/C17H18O7/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h5-6,12-15,18H,1,3-4,7H2,2H3/b10-5+/t12-,13-,14+,15+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R,6S,7E,11S)-8-(Hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0,]pentadeca-7,12(15)-dien-11-yl acetic acid | Generator |
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| Chemical Formula | C17H18O7 |
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| Average Mass | 334.3240 Da |
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| Monoisotopic Mass | 334.10525 Da |
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| IUPAC Name | (1R,2R,6S,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,12(15)-dien-11-yl acetate |
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| Traditional Name | (1R,2R,6S,7E,11S)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,12(15)-dien-11-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1CC\C(CO)=C/[C@@H]2OC(=O)C(=C)[C@H]2[C@@H]2OC(=O)C1=C2 |
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| InChI Identifier | InChI=1S/C17H18O7/c1-8-15-13(23-16(8)20)5-10(7-18)3-4-12(22-9(2)19)11-6-14(15)24-17(11)21/h5-6,12-15,18H,1,3-4,7H2,2H3/b10-5+/t12-,13-,14+,15+/m0/s1 |
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| InChI Key | QLTUJMOWHRDFPP-YUQOXCPJSA-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 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
- Gamma butyrolactone
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Dihydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- 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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