[[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 |
| Heavy Atom Count | 27.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | -1.8 |
| Superclass | Organic oxygen compounds |
| Is Pains | False |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C13H24NO10S3- |
| 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) |
| 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 |
| Exact Mass | 450.056 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.056 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 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