Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:49:40 UTC |
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Updated at | 2021-06-30 00:19:04 UTC |
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NP-MRD ID | NP0043412 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,3',4,5',6-pentahydroxybenzophenone 4-O-(6''-benzoyl)-beta-D-glucopyrano+ |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | (2,6-Dihydroxy-4-(6-O-benzoyl-beta-D-glucopyranosyloxy)phenyl)(3,5-dihydroxyphenyl) ketone belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2,3',4,5',6-pentahydroxybenzophenone 4-O-(6''-benzoyl)-beta-D-glucopyrano+ is found in Hypericum humifusum and Hypericum humifusum ssp. austral. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (2,6-Dihydroxy-4-(6-O-benzoyl-beta-D-glucopyranosyloxy)phenyl)(3,5-dihydroxyphenyl) ketone (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). |
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Structure | [H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H] InChI=1S/C26H24O12/c27-14-6-13(7-15(28)8-14)21(31)20-17(29)9-16(10-18(20)30)37-26-24(34)23(33)22(32)19(38-26)11-36-25(35)12-4-2-1-3-5-12/h1-10,19,22-24,26-30,32-34H,11H2/t19-,22-,23+,24-,26-/m1/s1 |
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Synonyms | Value | Source |
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(2,6-Dihydroxy-4-(6-O-benzoyl-b-D-glucopyranosyloxy)phenyl)(3,5-dihydroxyphenyl) ketone | Generator | (2,6-Dihydroxy-4-(6-O-benzoyl-β-D-glucopyranosyloxy)phenyl)(3,5-dihydroxyphenyl) ketone | Generator |
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Chemical Formula | C26H24O12 |
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Average Mass | 528.4660 Da |
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Monoisotopic Mass | 528.12678 Da |
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IUPAC Name | [(2R,3S,4S,5R,6S)-6-[4-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-6-[4-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)C1=C(O[H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1O[H] |
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InChI Identifier | InChI=1S/C26H24O12/c27-14-6-13(7-15(28)8-14)21(31)20-17(29)9-16(10-18(20)30)37-26-24(34)23(33)22(32)19(38-26)11-36-25(35)12-4-2-1-3-5-12/h1-10,19,22-24,26-30,32-34H,11H2/t19-,22-,23+,24-,26-/m1/s1 |
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InChI Key | KMLCBJWFZDXLFN-BFEIJTHESA-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, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Phenolic glycoside
- Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- Alkyl glycoside
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenol ether
- Benzoyl
- Aryl ketone
- Phenoxy compound
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Polyol
- Aldehyde
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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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