| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-12-15 13:21:23 UTC |
|---|
| Update date | 2017-01-17 09:28:12 UTC |
|---|
| FoodComEx ID | PC001007 |
|---|
| FoodDB Record | FDB029941 |
|---|
| Chemical Information |
|---|
| Name | Quercetin 3'-sulfate |
|---|
| Description | Quercetin 3'-sulfate belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Quercetin 3'-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Quercetin 3'-O-sulfate | manual | | Quercetin 3'-O-sulphate | HMDB |
|
|---|
| Chemical Formula | C15H10O10S |
|---|
| IUPAC name | [2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid |
|---|
| InChI Identifier | InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23) |
|---|
| InChI Key | OSCLBBUATYLBQA-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1 |
|---|
| Average Molecular Weight | 382.299 |
|---|
| Monoisotopic Molecular Weight | 381.99946723 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Flavonoids |
|---|
| Sub Class | Flavones |
|---|
| Direct Parent | Flavonols |
|---|
| Alternative Parents | |
|---|
| Substituents | - 3-hydroxyflavone
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Phenylsulfate
- Arylsulfate
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Pyran
- Organic sulfuric acid or derivatives
- Vinylogous acid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | chemical synthesis |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, in g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | RT, dissecator |
|---|
| Stability | Not Available |
|---|
| Purity | >90% |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | 1D NMR, 2D NMR, LC-MS, LC-MS/MS, UV |
|---|
| Provider Information |
|---|
| Contact Name | Contact Institution | Contact Email |
|---|
| Celestino Santos-Buelga | Universidad de Salamanca, Area de Nutrición y Bromatología, Facultad de Farmacia - Campus Miguel de Unamuno, Salamanca, ES, 37007 | csb@usal.es |
|
