| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:36:44 UTC |
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| Updated at | 2022-09-08 23:36:45 UTC |
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| NP-MRD ID | NP0275760 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 19-hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]nonadeca-1(12),2,4-trien-14-yl acetate |
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| Description | 19-Hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]Nonadeca-1(12),2,4-trien-14-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on 19-hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0³,⁹.0¹³,¹⁷]Nonadeca-1(12),2,4-trien-14-yl acetate. |
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| Structure | CC(C1CC(OC(C)=O)C2(C)C3=C(C=C4C=CC(=O)OC(C)(C)C4CC3)C(O)CC12C)C1OC(=O)C(C)=CC1O InChI=1S/C32H42O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-26,28,34-35H,9-10,14-15H2,1-7H3 |
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| Synonyms | | Value | Source |
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| 19-Hydroxy-16-[1-(3-hydroxy-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.0,.0,]nonadeca-1(12),2,4-trien-14-yl acetic acid | Generator |
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| Chemical Formula | C32H42O8 |
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| Average Mass | 554.6800 Da |
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| Monoisotopic Mass | 554.28797 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C1CC(OC(C)=O)C2(C)C3=C(C=C4C=CC(=O)OC(C)(C)C4CC3)C(O)CC12C)C1OC(=O)C(C)=CC1O |
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| InChI Identifier | InChI=1S/C32H42O8/c1-16-12-24(34)28(39-29(16)37)17(2)23-14-26(38-18(3)33)32(7)22-10-9-21-19(8-11-27(36)40-30(21,4)5)13-20(22)25(35)15-31(23,32)6/h8,11-13,17,21,23-26,28,34-35H,9-10,14-15H2,1-7H3 |
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| InChI Key | PCGUGQRTGUZDOZ-UHFFFAOYSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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 | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- Dihydropyranone
- Pyran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- 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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