| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:25:37 UTC |
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| Updated at | 2022-09-12 15:25:37 UTC |
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| NP-MRD ID | NP0330256 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate |
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| Description | Taxuyunnanine W belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,6s,7s,9s,10s,11r,12r,15s,17s,18r)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1³,⁶.0⁶,¹⁸.0¹³,¹⁷]nonadec-13-en-11-yl benzoate is found in Taxus wallichiana. Based on a literature review very few articles have been published on Taxuyunnanine W. |
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| Structure | CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3[C@H](OC4(C)OC[C@]13O4)[C@@]1(C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)C1=CC=CC=C1)C(C)(C)O InChI=1S/C33H42O12/c1-16-20(36)14-32(29(4,5)39)23(16)24(37)26(43-28(38)19-11-9-8-10-12-19)30(6)21(41-17(2)34)13-22(42-18(3)35)33-15-40-31(7,45-33)44-27(32)25(30)33/h8-12,20-22,24-27,36-37,39H,13-15H2,1-7H3/t20-,21-,22-,24+,25-,26-,27-,30+,31?,32-,33-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H42O12 |
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| Average Mass | 630.6870 Da |
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| Monoisotopic Mass | 630.26763 Da |
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| IUPAC Name | (1S,6S,7S,9S,10S,11R,12R,15S,17S,18R)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1^{3,6}.0^{6,18}.0^{13,17}]nonadec-13-en-11-yl benzoate |
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| Traditional Name | (1S,6S,7S,9S,10S,11R,12R,15S,17S,18R)-7,9-bis(acetyloxy)-12,15-dihydroxy-17-(2-hydroxypropan-2-yl)-3,10,14-trimethyl-2,4,19-trioxapentacyclo[8.7.1.1^{3,6}.0^{6,18}.0^{13,17}]nonadec-13-en-11-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3[C@H](OC4(C)OC[C@]13O4)[C@@]1(C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(=O)C1=CC=CC=C1)C(C)(C)O |
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| InChI Identifier | InChI=1S/C33H42O12/c1-16-20(36)14-32(29(4,5)39)23(16)24(37)26(43-28(38)19-11-9-8-10-12-19)30(6)21(41-17(2)34)13-22(42-18(3)35)33-15-40-31(7,45-33)44-27(32)25(30)33/h8-12,20-22,24-27,36-37,39H,13-15H2,1-7H3/t20-,21-,22-,24+,25-,26-,27-,30+,31?,32-,33-/m0/s1 |
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| InChI Key | XKUFTQFBRUVLDJ-RQKLJZOYSA-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 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
- Benzoate ester
- Tricarboxylic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Ortho ester
- Dioxepane
- Carboxylic acid orthoester
- 1,3-dioxepane
- Benzenoid
- Monocyclic benzene moiety
- Meta-dioxane
- Tertiary alcohol
- Cyclic alcohol
- Meta-dioxolane
- Secondary alcohol
- Orthocarboxylic acid derivative
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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