| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:06:12 UTC |
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| Update date | 2019-11-26 02:59:58 UTC |
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| Primary ID | FDB004333 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-Propenyl glucosinolate |
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| Description | 2-propenyl glucosinolate, also known as sinigrin, monopotassium salt or myronate, is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 2-propenyl glucosinolate is soluble (in water) and an extremely strong acidic compound (based on its pKa). 2-propenyl glucosinolate can be found in brussel sprouts, which makes 2-propenyl glucosinolate a potential biomarker for the consumption of this food product. |
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| CAS Number | 3952-98-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H17NO9S2 |
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| IUPAC name | {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid |
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| InChI Identifier | InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 |
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| InChI Key | PHZOWSSBXJXFOR-HOQQJHGQSA-N |
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| Isomeric SMILES | [H][C@]1(CO)O[C@@]([H])(SC(CC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
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| Average Molecular Weight | 359.36 |
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| Monoisotopic Molecular Weight | 359.034473479 |
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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
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Alcohol
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organic oxide
- Primary alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | - alkenylglucosinolic acid (CHEBI:79317 )
- Glucosinolates derived from methionine (C08427 )
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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 | Not Available |
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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 | splash10-01ow-2917000000-1e5e9dddb7150c7f6ba9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gxt-6980000000-b9e4cac65ffb45350417 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-8e04e4b3fd539b9910cd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-3910000000-82262583417df5e92578 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-8900000000-c5ab479eb8b63e48f693 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03k9-5900000000-6402ab08001a62f077de | 2016-08-03 | 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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | PROP-2-ENYL-GLUCOSINOLATE |
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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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