4-Methoxyglucobrassicin
PubChem CID: 6122984
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| Compound Synonyms | 4-Methoxyglucobrassicin, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate, IIAGSABLXRZUSE-UNOMPAQXSA-N, 83327-21-3, 4-Methoxyglucobrassicin (4-Methoxy-3-indolylmethyl glucosinolate), 1-S-[(1Z)-2-(4-Methoxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose # |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Description | 4-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. 4-methoxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 4-methoxyglucobrassicin can be found in a number of food items such as broccoli, chinese mustard, chinese cabbage, and capers, which makes 4-methoxyglucobrassicin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -0.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C17H22N2O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIAGSABLXRZUSE-UNOMPAQXSA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 4-Methoxy-3-indolylmethylglucosinolate, 4-Methoxyglucobrassicin, 4-Methoxyindol-3-ylmethyl glucosinolate, {[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate, {[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate, {[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid, Methoxyglucobrassicin |
| Compound Name | 4-Methoxyglucobrassicin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.072 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.4179449096774204 |
| Inchi | InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12- |
| Smiles | COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:fooddb_chem_all