Glucoconringiin
PubChem CID: 131752365
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| Compound Synonyms | Glucoconringiin, 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)butanimidate] |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Description | Isolated from Conringia orientalis (hare's ear mustard). Glucoconringiin is found in horseradish, fats and oils, and horseradish tree. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| 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-3-methyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -1.9 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H21NO10S2 |
| Inchi Key | DYAQCRHEYVANDL-WUXMJOGZSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)butanimidate], Glucoconringiin, 1-thio-b-D-Glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)butanimidate], {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate, {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate, {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid |
| Compound Name | Glucoconringiin |
| Kingdom | Organic compounds |
| Exact Mass | 391.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 391.061 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 391.4 |
| 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/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+ |
| Smiles | CC(C)(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 Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all