Compound Summary

General Compound Information

Sinigrin

Description
Sinigrin, also known as myronate or myronic acid, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Sinigrin is an extremely weak basic (essentially neutral) compound (based on its pKa). Sinigrin is a bitter tasting compound. Sinigrin has been detected, but not quantified in, several different foods, such as cabbages, white cabbages, horseradish, wasabis, and capers. This could make sinigrin a potential biomarker for the consumption of these foods.
Synonyms
Sinigrin;  Myronate;  534-69-0;  [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate;  Allyl glucosinolate;
FlavorDB ID
95
PUBCHEM ID
6911854
Molecular Weight
359.4
Molecular Formula
C10H17NO9S2
Openeye Can Smiles
C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
IUPAC Inchikey
PHZOWSSBXJXFOR-PTGZALFTSA-N
Similarity
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Compound Classification
  • ClassyFire Ontology
Compound Quality
Quality information of this compound is not available!
Compound Toxicity
Toxicity and Food Additive Safety of this compound is not available!
Receptors
Receptor REFERENCE EC50 [µM] Effective Concentration [µM]
TAS2R16 details Activated
TAS2R38 details Activated
Consensus Spectra
Spectrum Type Spectrum View Description Polarity
Experimental LCMS view LCMS_Negative negative