Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 09:53:27 UTC |
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Updated at | 2022-09-11 09:53:27 UTC |
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NP-MRD ID | NP0312796 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl acetate |
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Description | 11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. It was first documented in 2022 (PMID: 36122165). Based on a literature review a significant number of articles have been published on 11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl acetate (PMID: 36122164) (PMID: 36122163) (PMID: 36122162) (PMID: 36122161). |
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Structure | CC(=O)OC(CC(C)=CCC1=CC(=O)C=C(C)C1=O)C=C(C)CCC=C(C)C1CC(O)C(C)(C)O1 InChI=1S/C29H40O6/c1-18(9-8-10-20(3)26-17-27(32)29(6,7)35-26)13-25(34-22(5)30)14-19(2)11-12-23-16-24(31)15-21(4)28(23)33/h10-11,13,15-16,25-27,32H,8-9,12,14,17H2,1-7H3 |
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Synonyms | Value | Source |
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11-(4-Hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl acetic acid | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl acetate |
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Traditional Name | 11-(4-hydroxy-5,5-dimethyloxolan-2-yl)-3,7-dimethyl-1-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)dodeca-2,6,10-trien-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC(CC(C)=CCC1=CC(=O)C=C(C)C1=O)C=C(C)CCC=C(C)C1CC(O)C(C)(C)O1 |
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InChI Identifier | InChI=1S/C29H40O6/c1-18(9-8-10-20(3)26-17-27(32)29(6,7)35-26)13-25(34-22(5)30)14-19(2)11-12-23-16-24(31)15-21(4)28(23)33/h10-11,13,15-16,25-27,32H,8-9,12,14,17H2,1-7H3 |
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InChI Key | JTRPFLRWMDKEAG-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Diterpenoid
- Prenylbenzoquinone
- Fatty alcohol ester
- P-benzoquinone
- Quinone
- Tetrahydrofuran
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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