Phenethyl glucosinolate
PubChem CID: 15560248
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| Compound Synonyms | Phenethyl glucosinolate, Gluconasturtiin, Gluconasturiin, SCHEMBL14281117, CHEBI:183832, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenepropanimidate], 9CI, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulooxypropanimidothioate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Description | Isolated from Nasturtium officinale (water cress), Barbarea vulgaris (winter cress) and other crucifers. Gluconasturtiin is found in many foods, some of which are radish, broccoli, watercress, and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| 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)-3-phenyl-N-sulfooxypropanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 0.1 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C15H21NO9S2 |
| Inchi Key | CKIJIGYDFNXSET-LFIBNONCSA-N |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenepropanimidate], 9CI, 2-Phenylethylglucosinolate, Gluconasturiin, Gluconasturtiin, Phenethyl glucosinolate, 1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)benzenepropanimidate], 9ci, {[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonate, {[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino]oxy}sulphonate, {[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino]oxy}sulphonic acid, 2-Phenylethyl glucosinolate, Phenethylglucosinolate, 1-S-((1E)-3-Phenyl-N-(sulfooxy)propanimidoyl)-1-thio-beta-D-glucopyranose |
| Compound Name | Phenethyl glucosinolate |
| Kingdom | Organic compounds |
| Exact Mass | 423.066 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 423.066 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+ |
| Smiles | C1=CC=C(C=C1)CC/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| 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 Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all