Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 03:39:47 UTC |
---|
Updated at | 2022-09-11 03:39:48 UTC |
---|
NP-MRD ID | NP0309218 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl)methyl 4-methoxybenzoate |
---|
Description | (5-Hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-5-yl)methyl 4-methoxybenzoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond (5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-5-yl)methyl 4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC=C(C=C1)C(=O)OCC1(O)C2OC2C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 InChI=1S/C23H28O12/c1-30-11-4-2-10(3-5-11)20(28)32-9-23(29)14-12(18-19(23)34-18)6-7-31-21(14)35-22-17(27)16(26)15(25)13(8-24)33-22/h2-7,12-19,21-22,24-27,29H,8-9H2,1H3 |
---|
Synonyms | Value | Source |
---|
(5-Hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0,]dec-9-en-5-yl)methyl 4-methoxybenzoic acid | Generator | (5-Hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl)methyl 4-methoxybenzoic acid | Generator |
|
---|
Chemical Formula | C23H28O12 |
---|
Average Mass | 496.4650 Da |
---|
Monoisotopic Mass | 496.15808 Da |
---|
IUPAC Name | (5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl)methyl 4-methoxybenzoate |
---|
Traditional Name | (5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl)methyl 4-methoxybenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=C(C=C1)C(=O)OCC1(O)C2OC2C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 |
---|
InChI Identifier | InChI=1S/C23H28O12/c1-30-11-4-2-10(3-5-11)20(28)32-9-23(29)14-12(18-19(23)34-18)6-7-31-21(14)35-22-17(27)16(26)15(25)13(8-24)33-22/h2-7,12-19,21-22,24-27,29H,8-9H2,1H3 |
---|
InChI Key | ZDQYDJKTKMJWEL-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | O-glycosyl compounds |
---|
Alternative Parents | |
---|
Substituents | - Hexose monosaccharide
- O-glycosyl compound
- P-methoxybenzoic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Methoxybenzene
- Phenoxy compound
- Benzoyl
- Phenol ether
- Anisole
- Alkyl aryl ether
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxirane
- Dialkyl ether
- Polyol
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- 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 | |
---|