Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 23:49:23 UTC |
---|
Updated at | 2022-09-10 23:49:23 UTC |
---|
NP-MRD ID | NP0306997 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(3z)-3-ethylidene-5-{[2-(4-hydroxyphenyl)ethoxy]carbonyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetic acid |
---|
Description | [(3z)-3-ethylidene-5-{[2-(4-hydroxyphenyl)ethoxy]carbonyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetic acid is found in Fraxinus griffithii. |
---|
Structure | C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(O)=O)C(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C24H30O12/c1-2-14-15(9-18(27)28)16(22(32)33-8-7-12-3-5-13(26)6-4-12)11-34-23(14)36-24-21(31)20(30)19(29)17(10-25)35-24/h2-6,11,15,17,19-21,23-26,29-31H,7-10H2,1H3,(H,27,28)/b14-2- |
---|
Synonyms | Not Available |
---|
Chemical Formula | C24H30O12 |
---|
Average Mass | 510.4920 Da |
---|
Monoisotopic Mass | 510.17373 Da |
---|
IUPAC Name | 2-[(3Z)-3-ethylidene-5-{[2-(4-hydroxyphenyl)ethoxy]carbonyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid |
---|
Traditional Name | [(3Z)-3-ethylidene-5-{[2-(4-hydroxyphenyl)ethoxy]carbonyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(O)=O)C(=O)OCCC1=CC=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C24H30O12/c1-2-14-15(9-18(27)28)16(22(32)33-8-7-12-3-5-13(26)6-4-12)11-34-23(14)36-24-21(31)20(30)19(29)17(10-25)35-24/h2-6,11,15,17,19-21,23-26,29-31H,7-10H2,1H3,(H,27,28)/b14-2- |
---|
InChI Key | CZYNBYAUEKPWEY-VVHNFQOZSA-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 |
---|
Classification | Not classified |
---|
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 | |
---|