Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 23:58:37 UTC |
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Updated at | 2022-09-11 23:58:37 UTC |
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NP-MRD ID | NP0321656 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3s)-3-hydroxy-3-methyl-4-oxo-4-{[(1r,3s,5r,8e,10s,11r,12r)-3,8,12-trimethyl-12-{[(2z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-10-yl]oxy}butan-2-yl (2e)-2-methylbut-2-enoate |
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Description | (2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3S,5R,8E,10S,11R,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0³,⁵]Tetradec-8-en-10-yl]oxy}butan-2-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (2s,3s)-3-hydroxy-3-methyl-4-oxo-4-{[(1r,3s,5r,8e,10s,11r,12r)-3,8,12-trimethyl-12-{[(2z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0³,⁵]tetradec-8-en-10-yl]oxy}butan-2-yl (2e)-2-methylbut-2-enoate is found in Daucus rouyi. Based on a literature review very few articles have been published on (2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3S,5R,8E,10S,11R,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0³,⁵]Tetradec-8-en-10-yl]oxy}butan-2-yl (2E)-2-methylbut-2-enoate. |
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Structure | C\C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H]1\C=C(C)\CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)C(\C)=C/C)[C@@H]12 InChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14+,17-10+,18-11-/t19-,20-,21+,22+,23-,28-,29-,30+/m0/s1 |
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Synonyms | Value | Source |
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(2S,3S)-3-Hydroxy-3-methyl-4-oxo-4-{[(1R,3S,5R,8E,10S,11R,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0,]tetradec-8-en-10-yl]oxy}butan-2-yl (2E)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C30H42O10 |
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Average Mass | 562.6560 Da |
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Monoisotopic Mass | 562.27780 Da |
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IUPAC Name | (2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3S,5R,8E,10S,11R,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-10-yl]oxy}butan-2-yl (2E)-2-methylbut-2-enoate |
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Traditional Name | (2S,3S)-3-hydroxy-3-methyl-4-oxo-4-{[(1R,3S,5R,8E,10S,11R,12R)-3,8,12-trimethyl-12-{[(2Z)-2-methylbut-2-enoyl]oxy}-13-oxo-4,14-dioxatricyclo[9.3.0.0^{3,5}]tetradec-8-en-10-yl]oxy}butan-2-yl (2E)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(/C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)O[C@H]1\C=C(C)\CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)C(\C)=C/C)[C@@H]12 |
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InChI Identifier | InChI=1S/C30H42O10/c1-10-17(4)24(31)36-19(6)29(8,35)26(33)37-20-14-16(3)12-13-22-28(7,39-22)15-21-23(20)30(9,27(34)38-21)40-25(32)18(5)11-2/h10-11,14,19-23,35H,12-13,15H2,1-9H3/b16-14+,17-10+,18-11-/t19-,20-,21+,22+,23-,28-,29-,30+/m0/s1 |
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InChI Key | BUSAHALMCCWHAC-MUFDICCFSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Gamma butyrolactone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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