Record Information |
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Version | 1.0 |
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Created at | 2024-05-04 05:18:58 UTC |
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Updated at | 2024-05-06 00:11:07 UTC |
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NP-MRD ID | NP0333062 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Castacrenin H |
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Description | Not Available |
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Structure | [H][C@]12C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]([C@H](O)C3OC3C(CO)OC1=O)C1=C2C(O)=C(O)C=C1C(O)=O InChI=1S/C22H18O14/c23-3-8-17-19(35-17)16(29)18-10-4(20(30)31)1-6(24)13(26)11(10)12(22(33)34-8)9-5(21(32)36-18)2-7(25)14(27)15(9)28/h1-2,8,12,16-19,23-29H,3H2,(H,30,31)/t8?,12-,16+,17?,18-,19?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H18O14 |
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Average Mass | 506.3720 Da |
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Monoisotopic Mass | 506.06966 Da |
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IUPAC Name | (1S,10R,11S)-3,4,5,11,19,20-hexahydroxy-15-(hydroxymethyl)-8,17-dioxo-9,13,16-trioxapentacyclo[8.7.6.0^{2,7}.0^{12,14}.0^{18,23}]tricosa-2(7),3,5,18(23),19,21-hexaene-22-carboxylic acid |
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Traditional Name | (1S,10R,11S)-3,4,5,11,19,20-hexahydroxy-15-(hydroxymethyl)-8,17-dioxo-9,13,16-trioxapentacyclo[8.7.6.0^{2,7}.0^{12,14}.0^{18,23}]tricosa-2(7),3,5,18(23),19,21-hexaene-22-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]([C@H](O)C3OC3C(CO)OC1=O)C1=C2C(O)=C(O)C=C1C(O)=O |
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InChI Identifier | InChI=1S/C22H18O14/c23-3-8-17-19(35-17)16(29)18-10-4(20(30)31)1-6(24)13(26)11(10)12(22(33)34-8)9-5(21(32)36-18)2-7(25)14(27)15(9)28/h1-2,8,12,16-19,23-29H,3H2,(H,30,31)/t8?,12-,16+,17?,18-,19?/m1/s1 |
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InChI Key | POBHZERFKUREGI-BKAYNJQKSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | benjamin.metoyer@gmail.com | Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France | Benjamin Métoyer | 2024-05-04 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.27, CD3OD, simulated) | benjamin.metoyer@gmail.com | Institut des sciences de la vigne et du vin | Métoyer | 2024-05-04 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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sativa | | |
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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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