4-(Methylsulfinyl)but-3-enylglucosinolate
PubChem CID: 15559530
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| Compound Synonyms | 4-(Methylsulfinyl)but-3-enylglucosinolate, Glucoraphenin, CHEBI:190725, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulinyl-N-sulooxypent-4-enimidothioate |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | ZFLXCZJBYSPSKU-WOXYBUCVSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | 4-(Methylsulfinyl)-3-butenyl glucosinolate, 4-Methylsufinyl-3-butenyl glucosinolate, 4-Methylsulfinyl-3-butenyl glucosinolate, Glucoraphenin, {[(e)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonate, {[(e)-[(4E)-5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonate, {[(e)-[(4E)-5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene]amino]oxy}sulphonic acid |
| Heavy Atom Count | 26.0 |
| Compound Name | 4-(Methylsulfinyl)but-3-enylglucosinolate |
| Kingdom | Organic compounds |
| Description | Glucoraphenin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoraphenin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoraphenin can be found in radish, which makes glucoraphenin a potential biomarker for the consumption of this food product. |
| Exact Mass | 435.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.033 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 435.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate |
| Total Atom Stereocenter Count | 6.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Total Bond Stereocenter Count | 2.0 |
| Class | Organooxygen compounds |
| Inchi | InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+ |
| Smiles | CS(=O)/C=C/CC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Xlogp | -2.0 |
| Superclass | Organic oxygen compounds |
| Defined Bond Stereocenter Count | 2.0 |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Taxonomy Direct Parent | Alkylglucosinolates |
| Molecular Formula | C12H21NO10S3 |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all