| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-03-17 23:25:09 UTC |
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| Update date | 2019-11-26 03:20:37 UTC |
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| Primary ID | FDB021632 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Quercetin 3-sulfate |
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| 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. |
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| CAS Number | 97736-73-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H10O10S |
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| IUPAC name | [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid |
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| InChI Identifier | 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) |
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| InChI Key | DNAYVNOVGHZZLH-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 |
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| Average Molecular Weight | 382.299 |
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| Monoisotopic Molecular Weight | 381.99946723 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Sulfated flavonoids |
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| Direct Parent | 3-sulfated flavonoids |
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| Alternative Parents | |
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| Substituents | - 3-sulfated flavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Chromone
- Arylsulfate
- Benzopyran
- 1-benzopyran
- Catechol
- 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
- Vinylogous acid
- Organic sulfuric acid or derivatives
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Quercetin 3-sulfate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-2e5b5ea8e68299fd8280 | 2015-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0il0-0029000000-c03aad348a80f4e0bdef | 2015-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zg0-6922000000-01a1dd4bfa5564221e46 | 2015-09-14 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-1c6adfee29c80aae0e53 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-0129000000-abd724bb9b6a2acc33f3 | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053r-3592000000-4a1905cc184ec2eaa2bf | 2015-09-15 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-98320117bfe17b2bf88b | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0009000000-4a6506ffb7af27a49cc9 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-1914000000-bcae60988c350c8d34e6 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-86e794a4953c07d14aa8 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0309000000-191067720c7ee78cdebe | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f89-1913000000-fd8297f0d34ce1f72c92 | 2021-10-21 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | HBR39-C:KWF17-K |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | QUERCETIN-3-SULFATE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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