Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 15:29:49 UTC |
---|
Updated at | 2022-09-08 15:29:50 UTC |
---|
NP-MRD ID | NP0269873 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {3,4,5-trihydroxy-6-[(6-hydroxy-2-oxochromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate |
---|
Description | {3,4,5-Trihydroxy-6-[(6-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. {3,4,5-trihydroxy-6-[(6-hydroxy-2-oxochromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate is found in Cichorium intybus. {3,4,5-Trihydroxy-6-[(6-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | OC1C(O)C(COC(=O)CC2=CC=C(O)C=C2)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C1O InChI=1S/C23H22O11/c24-13-4-1-11(2-5-13)7-19(27)31-10-17-20(28)21(29)22(30)23(34-17)33-16-9-15-12(8-14(16)25)3-6-18(26)32-15/h1-6,8-9,17,20-25,28-30H,7,10H2 |
---|
Synonyms | Value | Source |
---|
{3,4,5-trihydroxy-6-[(6-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetic acid | Generator |
|
---|
Chemical Formula | C23H22O11 |
---|
Average Mass | 474.4180 Da |
---|
Monoisotopic Mass | 474.11621 Da |
---|
IUPAC Name | {3,4,5-trihydroxy-6-[(6-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate |
---|
Traditional Name | {3,4,5-trihydroxy-6-[(6-hydroxy-2-oxochromen-7-yl)oxy]oxan-2-yl}methyl 2-(4-hydroxyphenyl)acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1C(O)C(COC(=O)CC2=CC=C(O)C=C2)OC(OC2=CC3=C(C=CC(=O)O3)C=C2O)C1O |
---|
InChI Identifier | InChI=1S/C23H22O11/c24-13-4-1-11(2-5-13)7-19(27)31-10-17-20(28)21(29)22(30)23(34-17)33-16-9-15-12(8-14(16)25)3-6-18(26)32-15/h1-6,8-9,17,20-25,28-30H,7,10H2 |
---|
InChI Key | UJLRZDBKWWVFKU-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Bicyclic monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Pinane monoterpenoid
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|