Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:57:56 UTC |
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Updated at | 2021-06-29 23:51:15 UTC |
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NP-MRD ID | NP0025988 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pyrodysinoic acid |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | Pyrodysinoic acid is found in Dysidea robusta and Dysidea species. It was first documented in 2001 (Goetz, G. H., et al.). |
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Structure | [H]OC(=O)C([H])([H])N1C(=O)C([H])=C2C([H])([H])[C@]3([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H] InChI=1S/C17H23NO3/c1-10-4-5-13-11(6-10)7-12-8-14(19)18(9-15(20)21)16(12)17(13,2)3/h6,8,11,13,16H,4-5,7,9H2,1-3H3,(H,20,21)/t11-,13-,16-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C17H23NO3 |
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Average Mass | 289.3750 Da |
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Monoisotopic Mass | 289.16779 Da |
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IUPAC Name | 2-[(4aR,8aS,9aR)-6,9,9-trimethyl-2-oxo-1H,2H,4H,4aH,7H,8H,8aH,9H,9aH-cyclohexa[f]indol-1-yl]acetic acid |
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Traditional Name | [(4aR,8aS,9aR)-6,9,9-trimethyl-2-oxo-4H,4aH,7H,8H,8aH,9aH-cyclohexa[f]indol-1-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C([H])([H])N1C(=O)C([H])=C2C([H])([H])[C@]3([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H] |
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InChI Identifier | InChI=1S/C17H23NO3/c1-10-4-5-13-11(6-10)7-12-8-14(19)18(9-15(20)21)16(12)17(13,2)3/h6,8,11,13,16H,4-5,7,9H2,1-3H3,(H,20,21)/t11-,13-,16-/m0/s1 |
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InChI Key | VYQPVVNDUJVMSE-RBOXIYTFSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Classification | Not classified |
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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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