| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 06:41:14 UTC |
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| Updated at | 2022-04-28 06:41:15 UTC |
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| NP-MRD ID | NP0061998 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | U 77803 |
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| Description | U 77803 is found in Streptomyces paulus and Streptomyces paulus strain No.273. |
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| Structure | CO[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](COC(C)=O)[C@@H]2OC(=O)[C@H]2NC(=S)S[C@@H]2C)[C@]2(O)CC(=O)C(N)=C(C(O)=O)C2=O)O[C@H](C)[C@@]1(O)[C@H](C)OC(=O)C(C)C InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,38,44-45H,8-10,34H2,1-7H3,(H,35,53)(H,40,41)/t12-,13-,14+,17-,18-,19+,22+,23-,24+,25-,27-,32+,33-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C33H46N2O17S2 |
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| Average Mass | 806.8500 Da |
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| Monoisotopic Mass | 806.22379 Da |
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| IUPAC Name | (5R)-5-[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-[(4R,5R)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid |
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| Traditional Name | (5R)-5-[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}-5-[(4R,5R)-5-methyl-2-sulfanylidene-1,3-thiazolidine-4-carbonyloxy]oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@@H]1C[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H](COC(C)=O)[C@@H]2OC(=O)[C@H]2NC(=S)S[C@@H]2C)[C@]2(O)CC(=O)C(N)=C(C(O)=O)C2=O)O[C@H](C)[C@@]1(O)[C@H](C)OC(=O)C(C)C |
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| InChI Identifier | InChI=1S/C33H46N2O17S2/c1-11(2)29(42)49-14(5)33(45)13(4)48-19(8-18(33)46-7)51-25-23(38)27(32(44)9-16(37)21(34)20(26(32)39)28(40)41)50-17(10-47-15(6)36)24(25)52-30(43)22-12(3)54-31(53)35-22/h11-14,17-19,22-25,27,38,44-45H,8-10,34H2,1-7H3,(H,35,53)(H,40,41)/t12-,13-,14+,17-,18-,19+,22+,23-,24+,25-,27-,32+,33-/m1/s1 |
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| InChI Key | MINFQHARTWGNMQ-REHFKFTOSA-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 | | Species Name | Source | Reference |
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| Streptomyces paulus | LOTUS Database | | | Streptomyces paulus strain No.273 | Bacteria | |
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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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