Glucoalyssin
PubChem CID: 9589398
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| Compound Synonyms | Glucoalyssin, beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate), 499-37-6, 1-Thio-beta-D-glucopyranose 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate), CHEBI:5395, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate, 1-S-[(1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose, 5-methylsulfinylpentyl glucosinolate, 1-S-((1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl)-1-thio-beta-D-glucopyranose, 1-Thio-beta-D-glucopyranose 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimi date), 5-Methylsulphinylpentyl glucosinolate, HY-N12953, 5-Methylsulfinylpentyl glucosinolic acid, 5-Methylsulphinylpentyl glucosinolic acid, CS-1098611, 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), I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate), I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidic acid), I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidate), I2-D-glucopyranose, 1-thio-, 1-(6-(methylsulphinyl)-N-(sulphooxy)hexanimidic acid) |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Is Pains | False |
| Molecular Formula | C13H25NO10S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUCGRJSHMZWRQQ-PWGYDFSISA-N |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Glucoalyssin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.064 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 451.064 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 451.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8362542000000008 |
| 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)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1 |
| Smiles | CS(=O)CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients