Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:58:12 UTC |
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Updated at | 2021-07-15 17:37:02 UTC |
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NP-MRD ID | NP0021696 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Celesticetin |
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Provided By | NPAtlas |
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Description | Celesticetin is found in Unknown-fungus sp. It was first documented in 1968 (PMID: 5638307). Based on a literature review very few articles have been published on Celesticetin (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). |
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Structure | [H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])C([H])([H])S[C@@]1([H])O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13-,15-,17+,18-,19+,20+,21+,24+/m0/s1 |
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Synonyms | Value | Source |
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Celesticetin a | MeSH | (2S)-N-{2-methoxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulfanyl}oxan-2-yl]propyl}-1-methylpyrrolidine-2-carboximidate | Generator | (2S)-N-{2-methoxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulphanyl}oxan-2-yl]propyl}-1-methylpyrrolidine-2-carboximidate | Generator | (2S)-N-{2-methoxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulphanyl}oxan-2-yl]propyl}-1-methylpyrrolidine-2-carboximidic acid | Generator |
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Chemical Formula | C24H36N2O9S |
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Average Mass | 528.6200 Da |
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Monoisotopic Mass | 528.21415 Da |
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IUPAC Name | 2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S)-2-methoxy-1-{[(2S)-1-methylpyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate |
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Traditional Name | 2-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2S)-2-methoxy-1-{[(2S)-1-methylpyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(C)C(NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@H](SCCOC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C24H36N2O9S/c1-13(33-3)17(25-22(31)15-8-6-10-26(15)2)21-19(29)18(28)20(30)24(35-21)36-12-11-34-23(32)14-7-4-5-9-16(14)27/h4-5,7,9,13,15,17-21,24,27-30H,6,8,10-12H2,1-3H3,(H,25,31)/t13?,15-,17?,18-,19+,20+,21+,24+/m0/s1 |
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InChI Key | VMSQKUCYEMOKMM-AFJAYNRNSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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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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