Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 23:02:50 UTC |
---|
Updated at | 2022-09-05 23:02:50 UTC |
---|
NP-MRD ID | NP0221462 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
---|
Description | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Melaleuca ericifolia and Quercus phillyraeoides. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate. |
---|
Structure | O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(29)32-20-17(27)16(26)15(25)13(31-20)7-30-18(28)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-27H,7H2/t13-,15-,16+,17-,20+/m1/s1 |
---|
Synonyms | Value | Source |
---|
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid | Generator |
|
---|
Chemical Formula | C20H20O12 |
---|
Average Mass | 452.3680 Da |
---|
Monoisotopic Mass | 452.09548 Da |
---|
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
---|
Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC=C(O)C=C2)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(29)32-20-17(27)16(26)15(25)13(31-20)7-30-18(28)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-27H,7H2/t13-,15-,16+,17-,20+/m1/s1 |
---|
InChI Key | BHSFXHMEMNALHW-RGCXKDKSSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Galloyl esters |
---|
Alternative Parents | |
---|
Substituents | - Galloyl ester
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzenetriol
- Pyrogallol derivative
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|