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 |
| Heavy Atom Count | 26.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| 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] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -2.0 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H21NO10S3 |
| 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 |
| Compound Name | 4-(Methylsulfinyl)but-3-enylglucosinolate |
| Kingdom | Organic compounds |
| Exact Mass | 435.033 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 435.033 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 435.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteromonocyclic 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 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all