8-Methylsulfinyloctyl glucosinolate
PubChem CID: 46173880
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-methylsulfinyloctyl glucosinolate, 21973-60-4, C17271 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | GPMDJOOLATZDQL-AOUBEFMNSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Glucohirsutin |
| Heavy Atom Count | 30.0 |
| Compound Name | 8-Methylsulfinyloctyl glucosinolate |
| Description | 8-methylsulfinyloctyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 8-methylsulfinyloctyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 8-methylsulfinyloctyl glucosinolate can be found in a number of food items such as opium poppy, chinese chives, agave, and sparkleberry, which makes 8-methylsulfinyloctyl glucosinolate a potential biomarker for the consumption of these food products. |
| Exact Mass | 493.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.111 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 493.6 |
| 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] 9-methylsulfinyl-N-sulfooxynonanimidothioate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1 |
| Smiles | CS(=O)CCCCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H31NO10S3 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Source_db:fooddb_chem_all