Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 03:32:49 UTC |
---|
Updated at | 2022-09-11 03:32:49 UTC |
---|
NP-MRD ID | NP0309160 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r,4s,5s,6r)-2-{2-[(2s)-5,7-dihydroxy-6-methoxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-4-hydroxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3-methoxybenzoate |
---|
Description | (2S,3R,4S,5S,6R)-2-{2-[(2S)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3-methoxybenzoate 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 (2S,3R,4S,5S,6R)-2-{2-[(2S)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3-methoxybenzoate. |
---|
Structure | COC1=CC(=CC=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC=C(O)C=C1[C@@H]1CC(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C30H30O15/c1-40-20-7-12(3-5-15(20)33)29(39)45-28-26(38)24(36)22(11-31)44-30(28)43-18-6-4-13(32)8-14(18)19-9-16(34)23-21(42-19)10-17(35)27(41-2)25(23)37/h3-8,10,19,22,24,26,28,30-33,35-38H,9,11H2,1-2H3/t19-,22+,24+,26-,28+,30+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S,3R,4S,5S,6R)-2-{2-[(2S)-5,7-dihydroxy-6-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxyphenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3-methoxybenzoic acid | Generator |
|
---|
Chemical Formula | C30H30O15 |
---|
Average Mass | 630.5550 Da |
---|
Monoisotopic Mass | 630.15847 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=CC=C1O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC=C(O)C=C1[C@@H]1CC(=O)C2=C(O1)C=C(O)C(OC)=C2O |
---|
InChI Identifier | InChI=1S/C30H30O15/c1-40-20-7-12(3-5-15(20)33)29(39)45-28-26(38)24(36)22(11-31)44-30(28)43-18-6-4-13(32)8-14(18)19-9-16(34)23-21(42-19)10-17(35)27(41-2)25(23)37/h3-8,10,19,22,24,26,28,30-33,35-38H,9,11H2,1-2H3/t19-,22+,24+,26-,28+,30+/m0/s1 |
---|
InChI Key | QWLPXXNDCNILRV-QVVZSLEJSA-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 | Not Available |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Tannins |
---|
Sub Class | Hydrolyzable tannins |
---|
Direct Parent | Hydrolyzable tannins |
---|
Alternative Parents | |
---|
Substituents | - Hydrolyzable tannin
- 6-methoxyflavonoid-skeleton
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Flavan
- Phenolic glycoside
- Hexose monosaccharide
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Chromone
- Glycosyl compound
- M-methoxybenzoic acid or derivatives
- O-glycosyl compound
- Benzoate ester
- Chromane
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Benzoic acid or derivatives
- 4-alkoxyphenol
- Phenol ether
- Anisole
- Aryl ketone
- Phenoxy compound
- Benzoyl
- Aryl alkyl ketone
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Acetal
- Ether
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 | |
---|