Glucosinalbin
PubChem CID: 9601115
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucosinalbin, Glucosinalbin-, 4-Hydroxybenzyl glucosinolate, Sinalbin, 19253-84-0, MZ3RB28MCY, ((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) (1E)-2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate, [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate, beta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)benzeneethanimidate), .BETA.-D-GLUCOPYRANOSE, 1-THIO-, 1-(4-HYDROXY-N-(SULFOOXY)BENZENEETHANIMIDATE), GLUCOPYRANOSE, 1-THIO-, 1-(2-(P-HYDROXYPHENYL)ACETOHYDROXIMATE) NO-(HYDROGEN SULFATE), .BETA.-D-, Glucopyranose, 1-thio-, 1-(2-(p-hydroxyphenyl)acetohydroximate) NO-(hydrogen sulfate), beta-D-, 20196-67-2, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate, UNII-MZ3RB28MCY, 1-thio-b-D-Glucopyranose 1-(4-hydroxy-N-(sulfooxy)benzeneethanimidate), 1-Thio-b-D-glucopyranose 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate], CHEBI:189937, AKOS040740796, (((2-(4-Hydroxyphenyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethylidene)amino)oxy)sulfonic acid, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulooxyethanimidothioate, [2-[3-(4-Hydroxy-3,5-Dimethoxyphenyl)acryloyloxy]ethyl]trimethylammonium,saltwith 1-thio-beta-d-glucopyranose 1-[4-hydroxy-N-(sulphooxy)phenylacetimidate](1:1) |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C14H19NO10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWBNBPSEKLOHJU-BXLHIMNRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Glucosinalbin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.045 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 425.045 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 425.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8148042444444454 |
| Inchi | InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 |
| Smiles | C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all