Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 18:45:43 UTC |
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Updated at | 2022-09-04 18:45:43 UTC |
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NP-MRD ID | NP0200008 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3s,4s,5r,6r,7s,9r,12r)-4,12-bis(acetyloxy)-5,7-bis(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-3-yl pyridine-3-carboxylate |
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Description | CHEMBL1076611 belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on CHEMBL1076611. |
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Structure | CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@@H](OC(=O)C4=CC=CC=C4)[C@H](OC(C)=O)[C@H](OC(=O)C4=CC=CN=C4)[C@](C)(O)[C@@]13OC2(C)C InChI=1S/C39H41NO12/c1-22(41)47-29-31(50-34(44)25-16-11-8-12-17-25)37(5)28(49-33(43)24-14-9-7-10-15-24)20-27-30(48-23(2)42)39(37,52-36(27,3)4)38(6,46)32(29)51-35(45)26-18-13-19-40-21-26/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H41NO12 |
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Average Mass | 715.7520 Da |
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Monoisotopic Mass | 715.26288 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(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@@H](OC(=O)C4=CC=CC=C4)[C@H](OC(C)=O)[C@H](OC(=O)C4=CC=CN=C4)[C@](C)(O)[C@@]13OC2(C)C |
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InChI Identifier | InChI=1S/C39H41NO12/c1-22(41)47-29-31(50-34(44)25-16-11-8-12-17-25)37(5)28(49-33(43)24-14-9-7-10-15-24)20-27-30(48-23(2)42)39(37,52-36(27,3)4)38(6,46)32(29)51-35(45)26-18-13-19-40-21-26/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-/m1/s1 |
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InChI Key | BILLVHCBRMUWHZ-SAIWUOSISA-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 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
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Benzoyl
- Oxepane
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- 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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