| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 17:03:53 UTC |
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| Updated at | 2022-04-28 17:03:53 UTC |
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| NP-MRD ID | NP0071718 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Rhyncoside F |
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| Description | (1R,2S)-2-{4-[(1R,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2-methoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. Rhyncoside F is found in Bruguiera sexangula var.rhynchopetala and Bruguiera rhynchopetala. Based on a literature review very few articles have been published on (1R,2S)-2-{4-[(1R,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1,3-dihydroxypropyl]-2-methoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol. |
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| Structure | COC1=CC(=CC=C1O[C@@H](CO)[C@H](O)C1=CC(OC)=C(O)C=C1)[C@@H](O)[C@@H](CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@@H](O)C2=CC(OC)=C(O)C=C2)C(OC)=C1 InChI=1S/C52H62O20/c1-61-36-14-26(8-11-33(36)56)46(58)43(21-53)70-35-13-10-28(16-38(35)63-3)48(60)45(23-55)72-52-41(66-6)19-30(20-42(52)67-7)50-32-25-68-49(31(32)24-69-50)29-17-39(64-4)51(40(18-29)65-5)71-44(22-54)47(59)27-9-12-34(57)37(15-27)62-2/h8-20,31-32,43-50,53-60H,21-25H2,1-7H3/t31-,32-,43+,44-,45-,46-,47+,48-,49+,50+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C52H62O20 |
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| Average Mass | 1007.0480 Da |
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| Monoisotopic Mass | 1006.38344 Da |
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| IUPAC Name | (1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2R)-1-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
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| Traditional Name | (1S,2R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-{[(1R,2R)-1-(4-{[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC=C1O[C@@H](CO)[C@H](O)C1=CC(OC)=C(O)C=C1)[C@@H](O)[C@@H](CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@@H](O)C2=CC(OC)=C(O)C=C2)C(OC)=C1 |
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| InChI Identifier | InChI=1S/C52H62O20/c1-61-36-14-26(8-11-33(36)56)46(58)43(21-53)70-35-13-10-28(16-38(35)63-3)48(60)45(23-55)72-52-41(66-6)19-30(20-42(52)67-7)50-32-25-68-49(31(32)24-69-50)29-17-39(64-4)51(40(18-29)65-5)71-44(22-54)47(59)27-9-12-34(57)37(15-27)62-2/h8-20,31-32,43-50,53-60H,21-25H2,1-7H3/t31-,32-,43+,44-,45-,46-,47+,48-,49+,50+/m1/s1 |
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| InChI Key | PUWNQAVRSGMQQI-YOGNXIACSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Furanoid lignans |
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| Sub Class | Not Available |
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| Direct Parent | Furanoid lignans |
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| Alternative Parents | |
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| Substituents | - Furanoid lignan
- Furofuran lignan skeleton
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Methoxybenzene
- Anisole
- Phenoxy compound
- Furofuran
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxolane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Alcohol
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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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