| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 14:56:10 UTC |
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| Updated at | 2022-09-11 14:56:10 UTC |
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| NP-MRD ID | NP0316012 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r,3r,7r,10r,11r,14r)-10-hydroxy-3-[(2r)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.0²,⁷]pentadecan-14-yl (2s)-2-(butanoyloxy)butanoate |
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| Description | (1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.0²,⁷]Pentadecan-14-yl (2S)-2-(butanoyloxy)butanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.0²,⁷]Pentadecan-14-yl (2S)-2-(butanoyloxy)butanoate. |
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| Structure | CCCC(=O)O[C@@H](CC)C(=O)O[C@]1(C)CC[C@H]2O[C@@H]1[C@@H]1[C@H](CCC(=C)[C@@H]1C(=O)C[C@@]2(C)O)[C@@H](C)CO InChI=1S/C28H44O8/c1-7-9-22(31)34-20(8-2)26(32)36-28(6)13-12-21-27(5,33)14-19(30)23-16(3)10-11-18(17(4)15-29)24(23)25(28)35-21/h17-18,20-21,23-25,29,33H,3,7-15H2,1-2,4-6H3/t17-,18+,20-,21+,23+,24+,25+,27+,28+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R,3R,7R,10R,11R,14R)-10-Hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.0,]pentadecan-14-yl (2S)-2-(butanoyloxy)butanoic acid | Generator |
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| Chemical Formula | C28H44O8 |
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| Average Mass | 508.6520 Da |
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| Monoisotopic Mass | 508.30362 Da |
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| IUPAC Name | (1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.0^{2,7}]pentadecan-14-yl (2S)-2-(butanoyloxy)butanoate |
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| Traditional Name | (1R,2R,3R,7R,10R,11R,14R)-10-hydroxy-3-[(2R)-1-hydroxypropan-2-yl]-10,14-dimethyl-6-methylidene-8-oxo-15-oxatricyclo[9.3.1.0^{2,7}]pentadecan-14-yl (2S)-2-(butanoyloxy)butanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC(=O)O[C@@H](CC)C(=O)O[C@]1(C)CC[C@H]2O[C@@H]1[C@@H]1[C@H](CCC(=C)[C@@H]1C(=O)C[C@@]2(C)O)[C@@H](C)CO |
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| InChI Identifier | InChI=1S/C28H44O8/c1-7-9-22(31)34-20(8-2)26(32)36-28(6)13-12-21-27(5,33)14-19(30)23-16(3)10-11-18(17(4)15-29)24(23)25(28)35-21/h17-18,20-21,23-25,29,33H,3,7-15H2,1-2,4-6H3/t17-,18+,20-,21+,23+,24+,25+,27+,28+/m0/s1 |
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| InChI Key | HURFLECHLMMVAG-WGCSZQNASA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Oxane
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Primary 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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