Glucocochlearin
PubChem CID: 5281135
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| Compound Synonyms | Glucocochlearin, 499-24-1, 1-Methylpropyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-methyl-N-sulfooxybutanimidothioate, CHEBI:79329, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (2S)-2-methyl-N-sulfooxybutanimidothioate, 1-Methylpropyl glucosinolic acid, DTXSID50964466, 1-S-(2-methyl-N-(sulfonatooxy)butanimidoyl)-1-thio-beta-D-glucopyranose, 1-S-[2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose, C08407, 1-S-[2-Methyl-N-(sulfooxy)butanimidoyl]-1-thiohexopyranose |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Description | Glucocochlearin, also known as 1-methylpropyl glucosinolate, is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucocochlearin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucocochlearin can be found in a number of food items such as horseradish tree, horseradish, wasabi, and white mustard, which makes glucocochlearin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-methyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -0.4 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H21NO9S2 |
| Inchi Key | TUSWQPFNQXCPGB-WKWISIMFSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-Methylpropyl glucosinolate, Glucocochlearin, Glucojiabutin, sec-Butyl glucosinolate, 1-Methylpropyl glucosinolic acid, ({[(2S)-2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino}oxy)sulfonate, ({[(2S)-2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene]amino}oxy)sulphonate, ({[(2S)-2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene]amino}oxy)sulphonic acid |
| Compound Name | Glucocochlearin |
| Kingdom | Organic compounds |
| Exact Mass | 375.066 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 375.066 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1 |
| Smiles | CC[C@H](C)C(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eruca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all