Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:40:34 UTC |
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Updated at | 2021-06-29 23:50:39 UTC |
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NP-MRD ID | NP0025595 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pandangolide 3 |
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Provided By | JEOL Database |
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Description | Pandangolide 3 is found in Callyspongia aerizusa and Cladosporium herbarum. It was first documented in 2001 (Jadulco, R., et al.). |
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Structure | [H]O[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])S[C@]1([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H] InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3/t10-,11+,12+,13-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C16H26O7S |
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Average Mass | 362.4400 Da |
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Monoisotopic Mass | 362.13992 Da |
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IUPAC Name | methyl (2S)-2-hydroxy-3-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}propanoate |
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Traditional Name | methyl (2S)-2-hydroxy-3-{[(4S,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-1-oxacyclododecan-4-yl]sulfanyl}propanoate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]([H])(C(=O)OC([H])([H])[H])C([H])([H])S[C@]1([H])C(=O)[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3/t10-,11+,12+,13-/m0/s1 |
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InChI Key | VZIWNOAEUWFTFJ-LOWDOPEQSA-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, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, 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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