Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 18:28:10 UTC |
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Updated at | 2022-09-08 18:28:10 UTC |
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NP-MRD ID | NP0271997 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Description | [(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid is found in Streptomyces coelicolor. |
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Structure | C[C@H]1O[C@H](CC(O)=O)C(O)C2=C1C(=O)C1=C(O)C(=CC(O)=C1C2=O)C1=CC(O)=C2C(=O)C3=C([C@@H](C)O[C@H](CC(O)=O)C3O)C(=O)C2=C1O InChI=1S/C32H26O16/c1-7-17-21(27(41)13(47-7)5-15(35)36)31(45)19-11(33)3-9(25(39)23(19)29(17)43)10-4-12(34)20-24(26(10)40)30(44)18-8(2)48-14(6-16(37)38)28(42)22(18)32(20)46/h3-4,7-8,13-14,27-28,33-34,39-42H,5-6H2,1-2H3,(H,35,36)(H,37,38)/t7-,8-,13-,14-,27?,28?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C32H26O16 |
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Average Mass | 666.5440 Da |
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Monoisotopic Mass | 666.12208 Da |
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IUPAC Name | 2-[(1R,3R)-8-[(1R,3R)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Traditional Name | [(1R,3R)-8-[(1R,3R)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1O[C@H](CC(O)=O)C(O)C2=C1C(=O)C1=C(O)C(=CC(O)=C1C2=O)C1=CC(O)=C2C(=O)C3=C([C@@H](C)O[C@H](CC(O)=O)C3O)C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C32H26O16/c1-7-17-21(27(41)13(47-7)5-15(35)36)31(45)19-11(33)3-9(25(39)23(19)29(17)43)10-4-12(34)20-24(26(10)40)30(44)18-8(2)48-14(6-16(37)38)28(42)22(18)32(20)46/h3-4,7-8,13-14,27-28,33-34,39-42H,5-6H2,1-2H3,(H,35,36)(H,37,38)/t7-,8-,13-,14-,27?,28?/m1/s1 |
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InChI Key | GQRMXDMYGDSWRP-HLILGXINSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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