[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID: 6122956
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Hydroxyglucobrassicin, 83327-20-2 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Description | 4-hydroxyglucobrassicin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 4-hydroxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-hydroxyglucobrassicin can be found in a number of food items such as broccoli, cabbage, chinese cabbage, and swede, which makes 4-hydroxyglucobrassicin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| 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] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -0.4 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C16H20N2O10S2 |
| Inchi Key | CSMYCLLHRFFFLG-WQRHYEAKSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate], 9CI, 4-Hydroxyglucobrassicin, {[(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate, {[(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate, {[(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid |
| Compound Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Kingdom | Organic compounds |
| Exact Mass | 464.056 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 464.056 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11- |
| Smiles | C1=CC2=C(C(=C1)O)C(=CN2)C/C(=N/OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (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 Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all