{[(e)-(3-Hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid
PubChem CID: 131751515
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| Compound Synonyms | CHEBI:184443, 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)pentanimidate], 9CI, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-methyl-N-sulooxypentanimidothioate, {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from capers (Capparis spinosa and Capparis ovata). Glucocleomin is found in capers, herbs and spices, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| 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-sulfooxypentanimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -1.4 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H23NO10S2 |
| Inchi Key | JEOJIKMFKHSAJU-NTUHNPAUSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)pentanimidate], 9CI, Glucocleomin, 1-thio-b-D-Glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)pentanimidate], 9ci, {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonate, {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonate, {[(e)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonic acid |
| Compound Name | {[(e)-(3-Hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid |
| Kingdom | Organic compounds |
| Exact Mass | 405.076 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 405.076 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 405.4 |
| 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/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+ |
| Smiles | CCC(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 Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all