Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 15:35:56 UTC |
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Updated at | 2022-09-07 15:35:56 UTC |
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NP-MRD ID | NP0252170 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2-[(1s,2r,4s,10s,12r,15s)-6,15-dihydroxy-10-methyl-8,14-dioxo-4-(prop-1-en-2-yl)-9,13-dioxatricyclo[10.2.1.0²,⁷]pentadec-6-en-10-yl]acetate |
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Description | Sinulariadiolide belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. It was first documented in 2019 (PMID: 30572706). Based on a literature review a small amount of articles have been published on Sinulariadiolide (PMID: 33507727) (PMID: 31631686). |
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Structure | COC(=O)C[C@]1(C)C[C@H]2OC(=O)[C@H]([C@@H]2O)[C@H]2C[C@@H](CC(O)=C2C(=O)O1)C(C)=C InChI=1S/C20H26O8/c1-9(2)10-5-11-15(12(21)6-10)19(25)28-20(3,8-14(22)26-4)7-13-17(23)16(11)18(24)27-13/h10-11,13,16-17,21,23H,1,5-8H2,2-4H3/t10-,11-,13+,16-,17+,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O8 |
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Average Mass | 394.4200 Da |
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Monoisotopic Mass | 394.16277 Da |
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IUPAC Name | methyl 2-[(1S,2R,4S,10S,12R,15S)-6,15-dihydroxy-10-methyl-8,14-dioxo-4-(prop-1-en-2-yl)-9,13-dioxatricyclo[10.2.1.0^{2,7}]pentadec-6-en-10-yl]acetate |
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Traditional Name | methyl [(1S,2R,4S,10S,12R,15S)-6,15-dihydroxy-10-methyl-8,14-dioxo-4-(prop-1-en-2-yl)-9,13-dioxatricyclo[10.2.1.0^{2,7}]pentadec-6-en-10-yl]acetate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C[C@]1(C)C[C@H]2OC(=O)[C@H]([C@@H]2O)[C@H]2C[C@@H](CC(O)=C2C(=O)O1)C(C)=C |
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InChI Identifier | InChI=1S/C20H26O8/c1-9(2)10-5-11-15(12(21)6-10)19(25)28-20(3,8-14(22)26-4)7-13-17(23)16(11)18(24)27-13/h10-11,13,16-17,21,23H,1,5-8H2,2-4H3/t10-,11-,13+,16-,17+,20-/m0/s1 |
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InChI Key | DRUCWIWMUUIZDI-MXROWNALSA-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 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
- Gamma butyrolactone
- Fatty acyl
- Tetrahydrofuran
- Methyl ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Enol
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- 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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