Hexyl glucosinolate
PubChem CID: 131752369
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| Compound Synonyms | Hexyl glucosinolate, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)heptanimidate], 9CI |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Description | N-hexyl 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. N-hexyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N-hexyl glucosinolate can be found in radish, which makes N-hexyl glucosinolate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyheptanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 0.6 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C13H25NO9S2 |
| Inchi Key | NUTWTZOAYGJICT-NTEUORMPSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | Hexyl glucosinolic acid, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)heptanimidate], 9ci, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acid, N-Hexyl glucosinolic acid |
| Compound Name | Hexyl glucosinolate |
| Kingdom | Organic compounds |
| Exact Mass | 403.097 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 403.097 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 403.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C13H25NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9+ |
| Smiles | CCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all