[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate
PubChem CID: 14390045
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| Compound Synonyms | Gluconapoleiferin |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Description | Gluconapoleiferin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconapoleiferin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Gluconapoleiferin can be found in a number of food items such as swede, broccoli, chinese cabbage, and turnip, which makes gluconapoleiferin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| 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-hydroxy-N-sulfooxyhex-5-enimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -1.4 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H21NO10S2 |
| Inchi Key | ZEGLQSKFSKZGRO-MDWZMJQESA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[3-hydroxy-N-(sulfooxy)-5-hexenimidate], 9CI, Gluconapoleiferin, {[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonate, {[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hex-5-en-1-ylidene)amino]oxy}sulphonate, {[(e)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hex-5-en-1-ylidene)amino]oxy}sulphonic acid |
| Compound Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate |
| Kingdom | Organic compounds |
| Exact Mass | 403.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 403.061 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 403.4 |
| 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/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+ |
| Smiles | C=CCC(C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Campestris (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 Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all