5-Hydroxyglucobrassicin
PubChem CID: 157009749
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| Compound Synonyms | 5-Hydroxyglucobrassicin |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | SNGNIBNFTIUEHD-PIAXYHQTSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 5-Hydroxy-3-indolylmethylglucosinolate |
| Heavy Atom Count | 30.0 |
| Compound Name | 5-Hydroxyglucobrassicin |
| Description | 5-hydroxyglucobrassicin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 5-hydroxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-hydroxyglucobrassicin can be found in broccoli, cauliflower, and kohlrabi, which makes 5-hydroxyglucobrassicin a potential biomarker for the consumption of these food products. |
| Exact Mass | 464.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.056 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 464.5 |
| 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)-2-(5-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 |
| Smiles | C1=CC2=C(C=C1O)C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C16H20N2O10S2 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all