5-Methoxyglucobrassicin
PubChem CID: 157009750
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| Compound Synonyms | 5-Methoxyglucobrassicin |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | VGSOGNUJYYDTSG-QEERMAAGSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5-Methyoxy-3-indolylmethylglucosinolate |
| Heavy Atom Count | 31.0 |
| Compound Name | 5-Methoxyglucobrassicin |
| Description | 5-methoxyglucobrassicin 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-methoxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-methoxyglucobrassicin can be found in broccoli, cauliflower, and kohlrabi, which makes 5-methoxyglucobrassicin a potential biomarker for the consumption of these food products. |
| Exact Mass | 478.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.072 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.5 |
| 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-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)NC=C2C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H22N2O10S2 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all