Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 09:28:29 UTC |
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Updated at | 2022-09-08 09:28:30 UTC |
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NP-MRD ID | NP0265478 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid |
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Description | 2-{[Hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on 2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid. |
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Structure | COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=NC(C)C(O)=O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)=C1 InChI=1S/C34H37NO16/c1-13-7-18(10-20(37)24(13)30(42)35-16(4)31(43)44)48-33(46)26-15(3)8-19(49-32(45)25-14(2)6-17(47-5)9-21(25)38)11-22(26)50-34-29(41)28(40)27(39)23(12-36)51-34/h6-11,16,23,27-29,34,36-41H,12H2,1-5H3,(H,35,42)(H,43,44) |
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Synonyms | Value | Source |
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2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoate | Generator |
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Chemical Formula | C34H37NO16 |
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Average Mass | 715.6610 Da |
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Monoisotopic Mass | 715.21123 Da |
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IUPAC Name | 2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid |
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Traditional Name | 2-{[hydroxy({2-hydroxy-4-[4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy]-6-methylphenyl})methylidene]amino}propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=NC(C)C(O)=O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)=C1 |
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InChI Identifier | InChI=1S/C34H37NO16/c1-13-7-18(10-20(37)24(13)30(42)35-16(4)31(43)44)48-33(46)26-15(3)8-19(49-32(45)25-14(2)6-17(47-5)9-21(25)38)11-22(26)50-34-29(41)28(40)27(39)23(12-36)51-34/h6-11,16,23,27-29,34,36-41H,12H2,1-5H3,(H,35,42)(H,43,44) |
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InChI Key | CGAQDFSIWHYRDH-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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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 | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Depside backbone
- Phenolic glycoside
- Hippuric acid or derivatives
- Hippuric acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Hexose monosaccharide
- P-methoxybenzoic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- O-hydroxybenzoic acid ester
- Alanine or derivatives
- Salicylamide
- Phenol ester
- Benzoate ester
- Alpha-amino acid or derivatives
- Methoxyphenol
- Salicylic acid or derivatives
- Benzamide
- O-toluamide
- Toluamide
- Benzoic acid or derivatives
- Tricarboxylic acid or derivatives
- Benzoyl
- Phenol ether
- Anisole
- Methoxybenzene
- M-cresol
- Phenoxy compound
- Toluene
- Phenol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Vinylogous acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Primary alcohol
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- 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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