Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 04:16:24 UTC |
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Updated at | 2022-09-02 04:16:25 UTC |
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NP-MRD ID | NP0148510 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (3r,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate |
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Description | methyl (3r,4r,4ar)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1s,10r,11s,13s,14s)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0¹,¹⁰.0³,⁸]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2h-xanthene-4a-carboxylate is found in Claviceps purpurea. |
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Structure | COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@@H](C)[C@H]2O)C1=CC=C2O[C@]34[C@@H](O)[C@@H](C)C[C@H](OC3=O)[C@]4(O)C(=O)C2=C1O InChI=1S/C31H28O14/c1-10-8-14(32)20-23(35)18-15(44-29(20,24(10)36)27(39)42-3)6-4-12(21(18)33)13-5-7-16-19(22(13)34)26(38)30(41)17-9-11(2)25(37)31(30,45-16)28(40)43-17/h4-7,10-11,17,24-25,32-34,36-37,41H,8-9H2,1-3H3/t10-,11+,17+,24-,25+,29-,30+,31-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H28O14 |
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Average Mass | 624.5510 Da |
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Monoisotopic Mass | 624.14791 Da |
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IUPAC Name | methyl (3R,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3,4,4a,9-tetrahydro-2H-xanthene-4a-carboxylate |
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Traditional Name | methyl (3R,4R,4aR)-1,4,8-trihydroxy-3-methyl-9-oxo-7-[(1S,10R,11S,13S,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]12OC3=CC=C(C(O)=C3C(=O)C1=C(O)C[C@@H](C)[C@H]2O)C1=CC=C2O[C@]34[C@@H](O)[C@@H](C)C[C@H](OC3=O)[C@]4(O)C(=O)C2=C1O |
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InChI Identifier | InChI=1S/C31H28O14/c1-10-8-14(32)20-23(35)18-15(44-29(20,24(10)36)27(39)42-3)6-4-12(21(18)33)13-5-7-16-19(22(13)34)26(38)30(41)17-9-11(2)25(37)31(30,45-16)28(40)43-17/h4-7,10-11,17,24-25,32-34,36-37,41H,8-9H2,1-3H3/t10-,11+,17+,24-,25+,29-,30+,31-/m1/s1 |
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InChI Key | ZDFMCIIBGIKWCG-MEJGTHTQSA-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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