1-Thio-beta-D-glucopyranose 1-(N-(sulfooxy)-4-pentenimidate)
PubChem CID: 9548620
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| Compound Synonyms | Gluconapin, 19041-09-9, 3-Butenyl glucosinolate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate, Butenyl glucosinolate, 1-Thio-beta-D-glucopyranose 1-(N-(sulfooxy)-4-pentenimidate), Gluconapin , HPLC Grade, SCHEMBL8049685, beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-4-pentenimidate), MFCD09752808, 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-4-pentenimidate], 9CI |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;hmdb_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)-N-sulfooxypent-4-enimidothioate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C11H19NO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLYQBXHVYUJNQB-BZVDQRPCSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | But-3-enylglucosinolic acid, 3-Butenyl glucosinolate, 3-Butenyl isothiocyanate glucosinolate, 3-Butenylglucosinolate, 4-Isothiocyanato-1-butene glucosinolate, Gluconapin |
| Compound Name | 1-Thio-beta-D-glucopyranose 1-(N-(sulfooxy)-4-pentenimidate) |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.05 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.1420110000000003 |
| Inchi | InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1 |
| Smiles | C=CCC/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 |
| Taxonomy Direct Parent | Alkylglucosinolates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients