| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 08:13:21 UTC |
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| Updated at | 2022-09-07 08:13:22 UTC |
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| NP-MRD ID | NP0246673 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (5s,5''s,6r,6''r)-2',8'-bis(4-hydroxyphenyl)-6,6''-dimethyl-5,5'',6,6''-tetrahydrodispiro[pyran-2,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.0³,⁷]dodecane-11',2''-pyran]-1',3'(7'),8'-triene-5,5''-diol |
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| Description | (5s,5''s,6r,6''r)-2',8'-bis(4-hydroxyphenyl)-6,6''-dimethyl-5,5'',6,6''-tetrahydrodispiro[pyran-2,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.0³,⁷]dodecane-11',2''-pyran]-1',3'(7'),8'-triene-5,5''-diol is found in Tapinella atrotomentosa. |
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| Structure | C[C@H]1OC2(OC3=C(O2)C(=C2OC4(OC2=C3C2=CC=C(O)C=C2)O[C@H](C)[C@@H](O)C=C4)C2=CC=C(O)C=C2)C=C[C@@H]1O InChI=1S/C30H26O10/c1-15-21(33)11-13-29(35-15)37-25-23(17-3-7-19(31)8-4-17)27-28(40-30(39-27)14-12-22(34)16(2)36-30)24(26(25)38-29)18-5-9-20(32)10-6-18/h3-16,21-22,31-34H,1-2H3/t15-,16-,21+,22+,29-,30-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H26O10 |
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| Average Mass | 546.5280 Da |
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| Monoisotopic Mass | 546.15260 Da |
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| IUPAC Name | (5S,5''S,6R,6''R)-2',8'-bis(4-hydroxyphenyl)-6,6''-dimethyl-5,5'',6,6''-tetrahydrodispiro[pyran-2,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.0^{3,7}]dodecane-11',2''-pyran]-1',3'(7'),8'-triene-5,5''-diol |
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| Traditional Name | (5S,5''S,6R,6''R)-2',8'-bis(4-hydroxyphenyl)-6,6''-dimethyl-5,5'',6,6''-tetrahydrodispiro[pyran-2,5'-[4,6,10,12]tetraoxatricyclo[7.3.0.0^{3,7}]dodecane-11',2''-pyran]-1',3'(7'),8'-triene-5,5''-diol |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1OC2(OC3=C(O2)C(=C2OC4(OC2=C3C2=CC=C(O)C=C2)O[C@H](C)[C@@H](O)C=C4)C2=CC=C(O)C=C2)C=C[C@@H]1O |
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| InChI Identifier | InChI=1S/C30H26O10/c1-15-21(33)11-13-29(35-15)37-25-23(17-3-7-19(31)8-4-17)27-28(40-30(39-27)14-12-22(34)16(2)36-30)24(26(25)38-29)18-5-9-20(32)10-6-18/h3-16,21-22,31-34H,1-2H3/t15-,16-,21+,22+,29-,30-/m1/s1 |
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| InChI Key | ZSWKCSFBENJTNB-KBQRGENLSA-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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