Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 22:55:58 UTC |
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Updated at | 2022-09-04 22:55:59 UTC |
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NP-MRD ID | NP0203468 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylpropanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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Description | {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-9-(2-methylpropanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate 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. {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylpropanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is found in Meehania urticifolia. {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-9-(2-methylpropanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate is a very strong basic compound (based on its pKa). |
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Structure | CC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1 InChI=1S/C41H57N3O15/c1-22(2)38(52)44-18-8-16-43-31(46)19-29(42-17-15-28(20-44)56-24(4)45)25-11-13-27(14-12-25)57-41-37(35(50)32(47)23(3)55-41)59-40-36(51)34(49)33(48)30(58-40)21-54-39(53)26-9-6-5-7-10-26/h5-7,9-14,22-23,28-30,32-37,40-42,47-51H,8,15-21H2,1-4H3,(H,43,46) |
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Synonyms | Value | Source |
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{6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylpropanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoic acid | Generator |
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Chemical Formula | C41H57N3O15 |
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Average Mass | 831.9130 Da |
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Monoisotopic Mass | 831.37897 Da |
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IUPAC Name | {6-[(2-{4-[11-(acetyloxy)-9-(2-methylpropanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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Traditional Name | {6-[(2-{4-[11-(acetyloxy)-9-(2-methylpropanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl benzoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1 |
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InChI Identifier | InChI=1S/C41H57N3O15/c1-22(2)38(52)44-18-8-16-43-31(46)19-29(42-17-15-28(20-44)56-24(4)45)25-11-13-27(14-12-25)57-41-37(35(50)32(47)23(3)55-41)59-40-36(51)34(49)33(48)30(58-40)21-54-39(53)26-9-6-5-7-10-26/h5-7,9-14,22-23,28-30,32-37,40-42,47-51H,8,15-21H2,1-4H3,(H,43,46) |
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InChI Key | DIQSOQMQSPKMKJ-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
- Macrolactam
- Beta amino acid or derivatives
- Disaccharide
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Oxane
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Secondary alcohol
- Polyol
- Secondary amine
- Secondary aliphatic amine
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Acetal
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organonitrogen compound
- Organopnictogen compound
- 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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