Record Information |
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Version | 2.0 |
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Created at | 2024-10-16 14:57:56 UTC |
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Updated at | 2024-10-18 00:01:50 UTC |
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NP-MRD ID | NP0341893 |
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Natural Product DOI | https://doi.org/10.57994/3381 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4´-O-β- glucopyranosyl allomethylosyl syriogenin |
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Description | Based on a literature review very few articles have been published on 4´-O-β- glucopyranosyl allomethylosyl syriogenin. |
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Structure | [H][C@@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-21(33)12-23(37)34(3)19(7-9-35(20,34)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17+,18+,19-,20-,21+,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H54O14 |
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Average Mass | 698.8030 Da |
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Monoisotopic Mass | 698.35136 Da |
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IUPAC Name | 4-[(1R,3aS,3bR,5aS,7S,9aS,9bS,11R,11aS)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one |
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Traditional Name | 4-[(1R,3aS,3bR,5aS,7S,9aS,9bS,11R,11aS)-7-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-5H-furan-2-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-21(33)12-23(37)34(3)19(7-9-35(20,34)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17+,18+,19-,20-,21+,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+/m1/s1 |
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InChI Key | RPWWSUCXUIIURE-YCBNSFTBSA-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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NOESY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | paola.rubiano.buitrago@gmail.com | Cornell University | Paola Andrea Rubiano Buitrago | 2024-10-16 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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syriaca | | |
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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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