Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:06:49 UTC |
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Updated at | 2022-09-12 04:06:49 UTC |
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NP-MRD ID | NP0324191 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,6s,8r,12r)-6-(acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.0¹,⁵]tetradec-4-en-4-yl]methyl acetate |
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Description | [(1S,6S,8R,12R)-6-(acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.0¹,⁵]Tetradec-4-en-4-yl]methyl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. [(1s,6s,8r,12r)-6-(acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.0¹,⁵]tetradec-4-en-4-yl]methyl acetate is found in Pseudelephantopus spicatus. Based on a literature review very few articles have been published on [(1S,6S,8R,12R)-6-(acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.0¹,⁵]Tetradec-4-en-4-yl]methyl acetate. |
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Structure | CC(=O)OCC1=C2[C@H](C[C@@]3(C)O[C@@]2(C[C@](C)(O)CCC3=O)OC1=O)OC(C)=O InChI=1S/C19H24O9/c1-10(20)25-8-12-15-13(26-11(2)21)7-18(4)14(22)5-6-17(3,24)9-19(15,28-18)27-16(12)23/h13,24H,5-9H2,1-4H3/t13-,17+,18+,19+/m0/s1 |
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Synonyms | Value | Source |
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[(1S,6S,8R,12R)-6-(Acetyloxy)-12-hydroxy-8,12-dimethyl-3,9-dioxo-2,14-dioxatricyclo[6.5.1.0,]tetradec-4-en-4-yl]methyl acetic acid | Generator |
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Chemical Formula | C19H24O9 |
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Average Mass | 396.3920 Da |
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Monoisotopic Mass | 396.14203 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1=C2[C@H](C[C@@]3(C)O[C@@]2(C[C@](C)(O)CCC3=O)OC1=O)OC(C)=O |
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InChI Identifier | InChI=1S/C19H24O9/c1-10(20)25-8-12-15-13(26-11(2)21)7-18(4)14(22)5-6-17(3,24)9-19(15,28-18)27-16(12)23/h13,24H,5-9H2,1-4H3/t13-,17+,18+,19+/m0/s1 |
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InChI Key | CIQHYIPVUYZISN-JGNHQEBTSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Furopyran
- Tricarboxylic acid or derivatives
- Ketal
- 2-furanone
- Oxane
- Pyran
- Dihydrofuran
- Furan
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- 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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