Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 17:10:43 UTC |
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Updated at | 2022-09-03 17:10:43 UTC |
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NP-MRD ID | NP0179059 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-[4-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-3,5-dihydroxyphenoxy]-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol |
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Description | 3-(3-{4-[2,6-Bis({[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy})-4-hydroxyphenoxy]-2,6-dihydroxyphenoxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-[4-(3-{[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-3,5-dihydroxyphenoxy]-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is found in Carpophyllum angustifolium, Carpophyllum maschalocarpum and Cystophora retroflexa. 3-(3-{4-[2,6-Bis({[1,1'-biphenyl]-2,2',4,4',6,6'-hexyloxy})-4-hydroxyphenoxy]-2,6-dihydroxyphenoxy}-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy)-[1,1'-biphenyl]-2,2',4,4',6,6'-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1=CC(OC2=C(OC3=C(O)C=C(OC4=C(OC5=C(O)C=C(O)C(=C5O)C5=C(O)C=C(O)C=C5O)C=C(O)C=C4OC4=C(O)C=C(O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C=C(O)C=C2OC2=C(O)C(=C(O)C=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 InChI=1S/C60H42O30/c61-19-1-20(62)3-26(2-19)85-59-42(10-24(66)11-43(59)88-56-39(79)16-34(74)49(52(56)82)46-28(68)4-21(63)5-29(46)69)87-55-37(77)14-27(15-38(55)78)86-60-44(89-57-40(80)17-35(75)50(53(57)83)47-30(70)6-22(64)7-31(47)71)12-25(67)13-45(60)90-58-41(81)18-36(76)51(54(58)84)48-32(72)8-23(65)9-33(48)73/h1-18,61-84H |
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Synonyms | Not Available |
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Chemical Formula | C60H42O30 |
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Average Mass | 1242.9660 Da |
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Monoisotopic Mass | 1242.17609 Da |
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IUPAC Name | 2-[3-(2,6-dihydroxy-4-{4-hydroxy-2,6-bis[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy}phenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
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Traditional Name | 2-[3-(2,6-dihydroxy-4-{4-hydroxy-2,6-bis[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy}phenoxy)-2-(3,5-dihydroxyphenoxy)-5-hydroxyphenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC(OC2=C(OC3=C(O)C=C(OC4=C(OC5=C(O)C=C(O)C(=C5O)C5=C(O)C=C(O)C=C5O)C=C(O)C=C4OC4=C(O)C=C(O)C(=C4O)C4=C(O)C=C(O)C=C4O)C=C3O)C=C(O)C=C2OC2=C(O)C(=C(O)C=C2O)C2=C(O)C=C(O)C=C2O)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C60H42O30/c61-19-1-20(62)3-26(2-19)85-59-42(10-24(66)11-43(59)88-56-39(79)16-34(74)49(52(56)82)46-28(68)4-21(63)5-29(46)69)87-55-37(77)14-27(15-38(55)78)86-60-44(89-57-40(80)17-35(75)50(53(57)83)47-30(70)6-22(64)7-31(47)71)12-25(67)13-45(60)90-58-41(81)18-36(76)51(54(58)84)48-32(72)8-23(65)9-33(48)73/h1-18,61-84H |
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InChI Key | VIBSOHGASZGZNC-UHFFFAOYSA-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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Description | Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Not Available |
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Direct Parent | Tannins |
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Alternative Parents | |
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Substituents | - Tannin
- Biphenol
- Diphenylether
- Biphenyl
- Diaryl ether
- Benzenetriol
- Phloroglucinol derivative
- Resorcinol
- Phenol ether
- Phenoxy compound
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Polyol
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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