Pentyl glucosinolate
PubChem CID: 131752362
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| Compound Synonyms | Pentyl glucosinolate, N-Pentyl glucosinolate, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)hexanimidate], 9CI |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Description | Present in radish (Raphanus sativus) and in kohlrabi aroma. Pentyl glucosinolate is found in horseradish, brassicas, and radish. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| 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-sulfooxyhexanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 0.1 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H23NO9S2 |
| Inchi Key | HWFSIYKVSPYQJX-MDWZMJQESA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)hexanimidate], 9CI, n-Pentyl glucosinolate, Pentyl glucosinolic acid, 1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)hexanimidate], 9ci, N-Pentyl glucosinolate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hexylidene)amino]oxy}sulphonate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hexylidene)amino]oxy}sulphonic acid |
| Compound Name | Pentyl glucosinolate |
| Kingdom | Organic compounds |
| Exact Mass | 389.081 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 389.081 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 389.4 |
| 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/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+ |
| Smiles | CCCCC/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