| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:33:53 UTC |
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| Updated at | 2022-09-12 15:33:53 UTC |
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| NP-MRD ID | NP0330327 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,14r,24s)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-2(13),3,8(26),9,11,16,18,20(25)-octaen-24-yl acetate |
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| Description | (1s,14r,24s)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-2(13),3,8(26),9,11,16,18,20(25)-octaen-24-yl acetate is found in Aegiceras corniculatum and Talaromyces bacillisporus. Based on a literature review very few articles have been published on CHEMBL4097193. |
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| Structure | CC(=O)O[C@H]1[C@H]2C3=C4C(C)=CC(O)=C5C(=O)OCC(C(O)=C3[C@@]11COC(=O)C3=C1C(=C(C)C=C3O)C2=O)=C45 InChI=1S/C28H20O10/c1-8-4-12(30)17-16-11(6-36-26(17)34)23(32)22-19(14(8)16)20-24(33)15-9(2)5-13(31)18-21(15)28(22,7-37-27(18)35)25(20)38-10(3)29/h4-5,20,25,30-32H,6-7H2,1-3H3/t20-,25-,28-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H20O10 |
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| Average Mass | 516.4580 Da |
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| Monoisotopic Mass | 516.10565 Da |
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| IUPAC Name | (1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2,4(26),8,10,12,16,18,20(25)-octaen-24-yl acetate |
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| Traditional Name | (1S,14R,24S)-3,9,19-trihydroxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2,4(26),8,10,12,16,18,20(25)-octaen-24-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1[C@H]2C3=C4C(C)=CC(O)=C5C(=O)OCC(C(O)=C3[C@@]11COC(=O)C3=C1C(=C(C)C=C3O)C2=O)=C45 |
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| InChI Identifier | InChI=1S/C28H20O10/c1-8-4-12(30)17-16-11(6-36-26(17)34)23(32)22-19(14(8)16)20-24(33)15-9(2)5-13(31)18-21(15)28(22,7-37-27(18)35)25(20)38-10(3)29/h4-5,20,25,30-32H,6-7H2,1-3H3/t20-,25-,28-/m0/s1 |
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| InChI Key | OHEUOVAGVOGHJZ-ATZAZFCXSA-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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