| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:06 UTC |
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| Update date | 2019-11-26 03:06:34 UTC |
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| Primary ID | FDB012322 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Progoitrin |
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| Description | Progoitrin, also known as glucorapiferin, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Progoitrin is an extremely weak basic (essentially neutral) compound (based on its pKa). Progoitrin is a bitter tasting compound. Progoitrin has been detected, but not quantified in, several different foods, such as chinese mustards, rapes, chinese cabbages, white mustards, and cabbages. This could make progoitrin a potential biomarker for the consumption of these foods. |
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| CAS Number | 585-95-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C11H19NO10S2 |
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| IUPAC name | ({[(3R)-3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino}oxy)sulfonic acid |
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| InChI Identifier | InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+ |
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| InChI Key | MYHSVHWQEVDFQT-KPKJPENVSA-N |
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| Isomeric SMILES | OCC1OC(S\C(CC(O)C=C)=N\OS(O)(=O)=O)C(O)C(O)C1O |
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| Average Molecular Weight | 389.399 |
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| Monoisotopic Molecular Weight | 389.045037213 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Alkylglucosinolates |
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| Alternative Parents | |
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| Substituents | - Alkylglucosinolate
- Glycosyl compound
- S-glycosyl compound
- Oxane
- Monothioacetal
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Sulfenyl compound
- Alcohol
- Organosulfur compound
- Organonitrogen compound
- Hydrocarbon derivative
- Primary alcohol
- Organic nitrogen compound
- Organic oxide
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 33.93%; H 4.92%; N 3.60%; O 41.09%; S 16.47% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | 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 | C08425 |
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| Pubchem Compound ID | 656566 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 8454 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB34071 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HGH75-V:HGH75-V |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PROGOITRIN|2-HYDROXY-BUT-3-ENYL-GLUCOSINOLATE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00001486 |
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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 | Progoitrin |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | |
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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 | | Flavor | Citations |
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| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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