Glucocheirolin
PubChem CID: 9573943
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| Compound Synonyms | NSC407284, Glucocheirolin, GLUCHEIROLIN, POTASSIUM SALT, 3-(Methylsulfonyl)propyl glucosinolate, NSC-407284 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from seeds of many crucifers. Glucocheirolin is found in many foods, some of which are brassicas, cauliflower, turnip, and swede. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| 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)-4-methylsulfonyl-N-sulfooxybutanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -2.1 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H21NO11S3 |
| Inchi Key | OFKKQTQFWWIRBD-KPKJPENVSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | 3-(Methylsulfonyl)propyl glucosinolate, Glucocheirolin, {[(e)-(4-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonate, {[(e)-(4-methanesulphonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonate, {[(e)-(4-methanesulphonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}butylidene)amino]oxy}sulphonic acid |
| Compound Name | Glucocheirolin |
| Kingdom | Organic compounds |
| Exact Mass | 439.028 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 439.028 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 439.5 |
| 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/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+ |
| Smiles | CS(=O)(=O)CCC/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 Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Campestris (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