Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 02:13:37 UTC |
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Updated at | 2022-04-29 02:13:37 UTC |
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NP-MRD ID | NP0081269 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Mycalamide D |
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Description | Mycalamide D belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. (+)-Mycalamide D is found in Mycale sp. and Stylinos n.sp.. It was first documented in 2000 (PMID: 10843597). Based on a literature review very few articles have been published on Mycalamide D. |
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Structure | CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C(=O)N[C@H]1OCO[C@@H]2[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]12 InChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)/t12-,13-,14+,15-,16+,17-,18-,19-,21+,23-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H39NO10 |
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Average Mass | 489.5620 Da |
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Monoisotopic Mass | 489.25740 Da |
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IUPAC Name | (2S)-N-[(4S,4aR,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide |
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Traditional Name | (2S)-N-[(4S,4aR,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C(=O)N[C@H]1OCO[C@@H]2[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]12 |
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InChI Identifier | InChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)/t12-,13-,14+,15-,16+,17-,18-,19-,21+,23-/m1/s1 |
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InChI Key | MPSRCJWTLGCJFM-GBFCGSDTSA-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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Description | Belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyranodioxins |
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Sub Class | Not Available |
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Direct Parent | Pyranodioxins |
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Alternative Parents | |
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Substituents | - Pyranodioxin
- Ketal
- Oxane
- Monosaccharide
- Meta-dioxane
- Secondary alcohol
- Oxacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Carboximidic acid
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- 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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