Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 02:32:04 UTC |
---|
Updated at | 2022-09-07 02:32:04 UTC |
---|
NP-MRD ID | NP0242246 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {6-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate |
---|
Description | {6-[3,5-Dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate 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-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate is found in Planchonella obovata. {6-[3,5-Dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=C(O)C=C2)C1O InChI=1S/C26H24O12/c27-14-5-1-12(2-6-14)21(31)20-17(30)9-16(29)10-18(20)37-26-24(34)23(33)22(32)19(38-26)11-36-25(35)13-3-7-15(28)8-4-13/h1-10,19,22-24,26-30,32-34H,11H2 |
---|
Synonyms | Value | Source |
---|
{6-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoic acid | Generator |
|
---|
Chemical Formula | C26H24O12 |
---|
Average Mass | 528.4660 Da |
---|
Monoisotopic Mass | 528.12678 Da |
---|
IUPAC Name | {6-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate |
---|
Traditional Name | {6-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=C(O)C=C2)C1O |
---|
InChI Identifier | InChI=1S/C26H24O12/c27-14-5-1-12(2-6-14)21(31)20-17(30)9-16(29)10-18(20)37-26-24(34)23(33)22(32)19(38-26)11-36-25(35)13-3-7-15(28)8-4-13/h1-10,19,22-24,26-30,32-34H,11H2 |
---|
InChI Key | BPHXOCKZRLMPRN-UHFFFAOYSA-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 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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- Benzophenone
- Diphenylmethane
- Aryl-phenylketone
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-glycosyl compound
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Benzoyl
- Resorcinol
- Aryl ketone
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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 | |
---|