Record Information |
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Version | 1.0 |
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Created at | 2024-05-04 05:33:52 UTC |
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Updated at | 2024-05-04 05:44:34 UTC |
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NP-MRD ID | NP0333066 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,1'; 2,2'-diHHDP-di-glucose |
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Description | Not Available |
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Structure | OCC1O[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2C(O)[C@@H]1O InChI=1S/C40H36O28/c41-5-15-25(51)31(57)33-39(63-15)67-37(61)9-3-13(45)23(49)29(55)19(9)20-10(4-14(46)24(50)30(20)56)38(62)68-40-34(32(58)26(52)16(6-42)64-40)66-36(60)8-2-12(44)22(48)28(54)18(8)17-7(35(59)65-33)1-11(43)21(47)27(17)53/h1-4,15-16,25-26,31-34,39-58H,5-6H2/t15-,16?,25+,26-,31+,32?,33?,34-,39+,40-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C40H36O28 |
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Average Mass | 964.7000 Da |
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Monoisotopic Mass | 964.13931 Da |
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IUPAC Name | (10S,12R,13R,14S,32R,34S,37R)-3,4,5,13,14,20,21,22,25,26,27,33,34,42,43,44-hexadecahydroxy-12,35-bis(hydroxymethyl)-9,11,16,31,36,38-hexaoxaheptacyclo[38.4.0.0^{2,7}.0^{10,15}.0^{18,23}.0^{24,29}.0^{32,37}]tetratetraconta-1(40),2(7),3,5,18(23),19,21,24(29),25,27,41,43-dodecaene-8,17,30,39-tetrone |
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Traditional Name | (10S,12R,13R,14S,32R,34S,37R)-3,4,5,13,14,20,21,22,25,26,27,33,34,42,43,44-hexadecahydroxy-12,35-bis(hydroxymethyl)-9,11,16,31,36,38-hexaoxaheptacyclo[38.4.0.0^{2,7}.0^{10,15}.0^{18,23}.0^{24,29}.0^{32,37}]tetratetraconta-1(40),2(7),3,5,18(23),19,21,24(29),25,27,41,43-dodecaene-8,17,30,39-tetrone |
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CAS Registry Number | Not Available |
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SMILES | OCC1O[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2C(O)[C@@H]1O |
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InChI Identifier | InChI=1S/C40H36O28/c41-5-15-25(51)31(57)33-39(63-15)67-37(61)9-3-13(45)23(49)29(55)19(9)20-10(4-14(46)24(50)30(20)56)38(62)68-40-34(32(58)26(52)16(6-42)64-40)66-36(60)8-2-12(44)22(48)28(54)18(8)17-7(35(59)65-33)1-11(43)21(47)27(17)53/h1-4,15-16,25-26,31-34,39-58H,5-6H2/t15-,16?,25+,26-,31+,32?,33?,34-,39+,40-/m1/s1 |
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InChI Key | HXCLCVSZIRHLDL-BRRUUAGESA-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 | 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 | 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 | 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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