Quercetin 3-sulfate
PubChem CID: 5280362
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| Compound Synonyms | Quercetin 3-sulfate, 60889-05-6, Quercetin 3-O-sulfate, XSS6HSA3AJ, CHEBI:17730, quercetin 3-monosulphate, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl hydrogen sulfate, [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy)-, quercetin 3-(hydrogen sulfate), DTXSID10209729, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy), 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(SULFOOXY)-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(SULFOOXY)-, Quercetinsulfonicacid, Quercetin 3-sulphate, Flavone, 3,3',4',5,7-pentahydroxy-, 3-sulfate (ester), Quercetin 3-monosulfate, Quercetin 3-O-sulphate, UNII-XSS6HSA3AJ, Quercetin 3-sulfuric acid, Quercetin 3-sulphuric acid, Quercetin 3-O-sulfuric acid, Quercetin 3-monosulfuric acid, Quercetin 3-O-sulphuric acid, Quercetin 3-monosulphuric acid, SCHEMBL3403244, CHEMBL1207957, Quercetin 3-(hydrogen sulphate), DTXCID10132220, LMPK12112304, Quercetin 3-(hydrogen sulfuric acid), Quercetin 3-(hydrogen sulphuric acid), DS-016219, C00616, Q7271328, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-ylhydrogensulfate, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy) |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Description | N-acyl-d-mannosamine, also known as quercetin 3-(hydrogen sulfate) or quercetin 3-monosulphate, is a member of the class of compounds known as 3-sulfated flavonoids. 3-sulfated flavonoids are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. Thus, N-acyl-d-mannosamine is considered to be a flavonoid lipid molecule. N-acyl-d-mannosamine is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). N-acyl-d-mannosamine can be found in dill, which makes N-acyl-d-mannosamine a potential biomarker for the consumption of this food product. N-acyl-d-mannosamine may be a unique E.coli metabolite. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate |
| Nih Violation | False |
| Class | Flavonoids |
| Xlogp | 1.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Sulfated flavonoids |
| Molecular Formula | C15H10O10S |
| Inchi Key | DNAYVNOVGHZZLH-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 3,3',4',5,7-Pentahydroxyflavone 3-O-sulfate, Quercetin 3-O-sulfate, Quercetin 3-sulfate, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy), Quercetin 3-(hydrogen sulfate), Quercetin 3-monosulphate, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy), Quercetin 3-(hydrogen sulfuric acid), Quercetin 3-(hydrogen sulphate), Quercetin 3-(hydrogen sulphuric acid), Quercetin 3-monosulfate, Quercetin 3-monosulfuric acid, Quercetin 3-monosulphuric acid, Quercetin 3-O-sulfuric acid, Quercetin 3-O-sulphate, Quercetin 3-O-sulphuric acid, Quercetin 3-sulfuric acid, Quercetin 3-sulphate, Quercetin 3-sulphuric acid |
| Compound Name | Quercetin 3-sulfate |
| Kingdom | Organic compounds |
| Exact Mass | 381.999 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 381.999 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 382.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23) |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 3-sulfated flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all