| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 03:27:42 UTC |
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| Updated at | 2022-09-03 03:27:42 UTC |
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| NP-MRD ID | NP0167793 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,3r,5s,9r,10s,11s)-2,10-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-13-one |
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| Description | Deacetylblumealactone C belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r,2r,3r,5s,9r,10s,11s)-2,10-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-13-one is found in Blumea arfakiana. (1r,2r,3r,5s,9r,10s,11s)-2,10-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0³,⁵]tetradecan-13-one was first documented in 1991 (PMID: 17226160). Based on a literature review very few articles have been published on Deacetylblumealactone C. |
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| Structure | C[C@@H]1CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@H]1O InChI=1S/C15H22O5/c1-7-5-4-6-15(3)13(20-15)11(17)9-8(2)14(18)19-12(9)10(7)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C15H22O5 |
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| Average Mass | 282.3360 Da |
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| Monoisotopic Mass | 282.14672 Da |
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| IUPAC Name | (1R,2R,3R,5S,9R,10S,11S)-2,10-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0^{3,5}]tetradecan-13-one |
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| Traditional Name | (1R,2R,3R,5S,9R,10S,11S)-2,10-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.0^{3,5}]tetradecan-13-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2[C@H](OC(=O)C2=C)[C@H]1O |
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| InChI Identifier | InChI=1S/C15H22O5/c1-7-5-4-6-15(3)13(20-15)11(17)9-8(2)14(18)19-12(9)10(7)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15+/m1/s1 |
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| InChI Key | ADXSVDYJLGXRRC-HOIITPSBSA-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
- Gamma butyrolactone
- Oxolane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen 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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