[[6-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexylidene]amino] sulfate
PubChem CID: 656522
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | HUCGRJSHMZWRQQ-LJBAHSCYSA-M |
| Rotatable Bond Count | 10.0 |
| Synonyms | 5-Methylsulfinylpentyl glucosinolate, (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-({6-methanesulphinyl-1-[(sulphonatooxy)imino]hexyl}sulphanyl)oxane-3,4,5-triol, beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate), 5-Methylsulfinylpentyl glucosinolic acid, 5-Methylsulphinylpentyl glucosinolate, 5-Methylsulphinylpentyl glucosinolic acid, b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate), b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid), b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate), b-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid), beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid), beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate), beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid), β-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate), β-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid), β-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate), β-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid) |
| Heavy Atom Count | 27.0 |
| Compound Name | [[6-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexylidene]amino] sulfate |
| Kingdom | Organic compounds |
| Description | Glucoalyssin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoalyssin is soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoalyssin can be found in chinese cabbage and turnip, which makes glucoalyssin a potential biomarker for the consumption of these food products. |
| Exact Mass | 450.056 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 450.056 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 450.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [[6-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexylidene]amino] sulfate |
| Total Atom Stereocenter Count | 6.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Organooxygen compounds |
| Inchi | InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1 |
| Smiles | CS(=O)CCCCCC(=NOS(=O)(=O)[O-])S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -1.8 |
| Superclass | Organic oxygen compounds |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Taxonomy Direct Parent | Alkylglucosinolates |
| Molecular Formula | C13H24NO10S3- |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Campestris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all