Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 04:56:16 UTC |
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Updated at | 2022-09-02 04:56:16 UTC |
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NP-MRD ID | NP0149096 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[(2r,3s,5r)-5-({[(2e,6s,7r)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5,6-dihydropyrimidin-2-one |
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Description | 1-[(2R,3S,5R)-5-({[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-1,2,5,6-tetrahydropyrimidin-2-one 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 1-[(2R,3S,5R)-5-({[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-1,2,5,6-tetrahydropyrimidin-2-one. |
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Structure | CC(C)=CCC[C@@](C)(O)[C@@H](O)CC\C(C)=C\COC[C@H]1O[C@H]([C@@H](O)C1O)N1CCC(O)=NC1=O InChI=1S/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/b16-10+/t17-,18+,20?,21+,22-,24-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H40N2O8 |
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Average Mass | 484.5900 Da |
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Monoisotopic Mass | 484.27847 Da |
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IUPAC Name | 1-[(2R,3S,5R)-5-({[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-1,2,5,6-tetrahydropyrimidin-2-one |
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Traditional Name | 1-[(2R,3S,5R)-5-({[(2E,6S,7R)-6,7-dihydroxy-3,7,11-trimethyldodeca-2,10-dien-1-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5,6-dihydropyrimidin-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC[C@@](C)(O)[C@@H](O)CC\C(C)=C\COC[C@H]1O[C@H]([C@@H](O)C1O)N1CCC(O)=NC1=O |
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InChI Identifier | InChI=1S/C24H40N2O8/c1-15(2)6-5-11-24(4,32)18(27)8-7-16(3)10-13-33-14-17-20(29)21(30)22(34-17)26-12-9-19(28)25-23(26)31/h6,10,17-18,20-22,27,29-30,32H,5,7-9,11-14H2,1-4H3,(H,25,28,31)/b16-10+/t17-,18+,20?,21+,22-,24-/m1/s1 |
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InChI Key | AHUPOCLKEKMZQR-XMVPZBMOSA-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 | - Farsesane sesquiterpenoid
- Sesquiterpenoid
- N-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- Pyrimidone
- Pyrimidine
- Monosaccharide
- 1,2,5,6-tetrahydropyrimidine
- Hydropyrimidine
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carbonic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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