| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-27 23:57:18 UTC |
|---|
| Updated at | 2022-04-27 23:57:18 UTC |
|---|
| NP-MRD ID | NP0053209 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Isorhamnetin 3,4'-di-O-sulfate |
|---|
| Description | Isorhamnetin 3,4'-di-o-sulfate belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Isorhamnetin 3,4'-di-O-sulfate is found in Iphiona scabra. Isorhamnetin 3,4'-di-o-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| Structure | COC1=CC(=CC=C1OS(O)(=O)=O)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25) |
|---|
| Synonyms | | Value | Source |
|---|
| Isorhamnetin 3,4'-di-O-sulfuric acid | Generator | | Isorhamnetin 3,4'-di-O-sulphate | Generator | | Isorhamnetin 3,4'-di-O-sulphuric acid | Generator |
|
|---|
| Chemical Formula | C16H12O13S2 |
|---|
| Average Mass | 476.3800 Da |
|---|
| Monoisotopic Mass | 475.97193 Da |
|---|
| IUPAC Name | {4-[5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-2-yl]-2-methoxyphenyl}oxidanesulfonic acid |
|---|
| Traditional Name | isorhamnetin 3,4'-di-O-sulfate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(=CC=C1OS(O)(=O)=O)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1 |
|---|
| InChI Identifier | InChI=1S/C16H12O13S2/c1-26-11-4-7(2-3-10(11)28-30(20,21)22)15-16(29-31(23,24)25)14(19)13-9(18)5-8(17)6-12(13)27-15/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25) |
|---|
| InChI Key | XHPUGIGTDBEOQX-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Flavonoids |
|---|
| Sub Class | O-methylated flavonoids |
|---|
| Direct Parent | 3'-O-methylated flavonoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - 3p-methoxyflavonoid-skeleton
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Phenylsulfate
- Benzopyran
- Arylsulfate
- 1-benzopyran
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Heteroaromatic compound
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| 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 | |
|---|