| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 06:02:00 UTC |
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| Updated at | 2022-09-09 06:02:00 UTC |
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| NP-MRD ID | NP0280313 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol |
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| Description | 2-Methyl-6-({3,4,5-trihydroxy-6-[(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxy]oxan-2-yl}methoxy)oxane-3,4,5-triol 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-[(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol is found in Dendrobium chrysanthum. Based on a literature review very few articles have been published on 2-methyl-6-({3,4,5-trihydroxy-6-[(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxy]oxan-2-yl}methoxy)oxane-3,4,5-triol. |
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| Structure | COC1=C(O)C(OC)=C2C(C=CC3=C(OC)C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)=CC=C23)=C1 InChI=1S/C29H36O14/c1-11-19(30)22(33)24(35)28(41-11)40-10-17-20(31)23(34)25(36)29(43-17)42-15-8-7-13-14(26(15)38-3)6-5-12-9-16(37-2)21(32)27(39-4)18(12)13/h5-9,11,17,19-20,22-25,28-36H,10H2,1-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H36O14 |
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| Average Mass | 608.5930 Da |
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| Monoisotopic Mass | 608.21051 Da |
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| IUPAC Name | 2-[(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol |
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| Traditional Name | 2-[(6-hydroxy-1,5,7-trimethoxyphenanthren-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(O)C(OC)=C2C(C=CC3=C(OC)C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)=CC=C23)=C1 |
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| InChI Identifier | InChI=1S/C29H36O14/c1-11-19(30)22(33)24(35)28(41-11)40-10-17-20(31)23(34)25(36)29(43-17)42-15-8-7-13-14(26(15)38-3)6-5-12-9-16(37-2)21(32)27(39-4)18(12)13/h5-9,11,17,19-20,22-25,28-36H,10H2,1-4H3 |
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| InChI Key | JRGKTSLTCMKOKE-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 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 | - Phenolic glycoside
- Phenanthrol
- Phenanthrene
- Disaccharide
- 2-naphthol
- O-glycosyl compound
- Naphthalene
- Anisole
- Alkyl aryl ether
- Benzenoid
- Oxane
- Secondary alcohol
- Acetal
- Ether
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Hydrocarbon derivative
- Alcohol
- 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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