Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:11:07 UTC |
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Updated at | 2022-09-07 21:11:07 UTC |
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NP-MRD ID | NP0256379 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4,7-bis(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-8-yl (2z)-2-methylbut-2-enoate |
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Description | Thapsivillosin L belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4,7-bis(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-8-yl (2z)-2-methylbut-2-enoate is found in Thapsia garganica. Based on a literature review very few articles have been published on Thapsivillosin L. |
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Structure | CCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC InChI=1S/C30H42O12/c1-9-12-19(32)38-18-14-28(7,42-17(6)31)22-21(25-30(18,37)29(8,36)27(35)41-25)16(5)23(40-26(34)15(4)11-3)24(22)39-20(33)13-10-2/h11,18,22-25,36-37H,9-10,12-14H2,1-8H3/b15-11-/t18-,22+,23-,24-,25-,28-,29+,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H42O12 |
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Average Mass | 594.6540 Da |
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Monoisotopic Mass | 594.26763 Da |
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IUPAC Name | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4,7-bis(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4,7-bis(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |
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InChI Identifier | InChI=1S/C30H42O12/c1-9-12-19(32)38-18-14-28(7,42-17(6)31)22-21(25-30(18,37)29(8,36)27(35)41-25)16(5)23(40-26(34)15(4)11-3)24(22)39-20(33)13-10-2/h11,18,22-25,36-37H,9-10,12-14H2,1-8H3/b15-11-/t18-,22+,23-,24-,25-,28-,29+,30+/m0/s1 |
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InChI Key | OQHLHYFMMVYVRR-NYYYGNQTSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- 1,2-diol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen 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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