Record Information |
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Version | 1.0 |
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Created at | 2024-05-04 04:57:27 UTC |
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Updated at | 2024-05-06 00:11:02 UTC |
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NP-MRD ID | NP0333060 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Castacrenin I |
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Description | Not Available |
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Structure | OC[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@H]([C@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4[C@@H]2C2=C(O)C(O)=C(O)C=C2C(O)=O)[C@@H]1O InChI=1S/C34H24O22/c35-3-8-20(40)30-29-15(9-4(31(49)50)1-6(36)18(38)21(9)41)14-17(33(52)55-29)13(25(45)28(48)26(14)46)12-16(34(53)56-30)11(23(43)27(47)24(12)44)10-5(32(51)54-8)2-7(37)19(39)22(10)42/h1-2,8,15,20,29-30,35-48H,3H2,(H,49,50)/t8-,15+,20-,29+,30?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H24O22 |
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Average Mass | 784.5440 Da |
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Monoisotopic Mass | 784.07592 Da |
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IUPAC Name | 2-[(1S,2S,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaen-29-yl]-3,4,5-trihydroxybenzoic acid |
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Traditional Name | 2-[(1S,2S,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaen-29-yl]-3,4,5-trihydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@H]([C@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4[C@@H]2C2=C(O)C(O)=C(O)C=C2C(O)=O)[C@@H]1O |
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InChI Identifier | InChI=1S/C34H24O22/c35-3-8-20(40)30-29-15(9-4(31(49)50)1-6(36)18(38)21(9)41)14-17(33(52)55-29)13(25(45)28(48)26(14)46)12-16(34(53)56-30)11(23(43)27(47)24(12)44)10-5(32(51)54-8)2-7(37)19(39)22(10)42/h1-2,8,15,20,29-30,35-48H,3H2,(H,49,50)/t8-,15+,20-,29+,30?/m1/s1 |
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InChI Key | WYNRVALZKWPAIE-ZWEZIMPQSA-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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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 | 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 | 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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