5-Oxoheptyl glucosinolate
PubChem CID: 157009784
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| Compound Synonyms | 5-Oxoheptyl glucosinolate |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | YXZMCNLNZVNZRV-RFEZBLSLSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | Gluconorcappasalin |
| Heavy Atom Count | 27.0 |
| Compound Name | 5-Oxoheptyl glucosinolate |
| Description | 5-oxoheptyl glucosinolate is a member of the class of compounds known as thioglycosides. Thioglycosides are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. 5-oxoheptyl glucosinolate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-oxoheptyl glucosinolate can be found in capers, which makes 5-oxoheptyl glucosinolate a potential biomarker for the consumption of this food product. |
| Exact Mass | 433.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.108 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 433.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-oxo-N-(trihydroxy-lambda4-sulfanyl)oxyoctanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C14H27NO10S2/c1-2-8(17)5-3-4-6-10(15-25-27(21,22)23)26-14-13(20)12(19)11(18)9(7-16)24-14/h9,11-14,16,18-23H,2-7H2,1H3/b15-10-/t9-,11-,12+,13-,14+/m1/s1 |
| Smiles | CCC(=O)CCCC/C(=N/OS(O)(O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -0.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C14H27NO10S2 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all