But-3-enylglucosinolate
PubChem CID: 14390048
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| Compound Synonyms | but-3-enylglucosinolate, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate, 19041-09-9, SCHEMBL19671006, CHEBI:184352, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulooxypent-4-enimidothioate, {[(e)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from rape seeds and many other Brassica subspecies Gluconapin is found in many foods, some of which are chinese mustard, white cabbage, horseradish, and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxypent-4-enimidothioate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C11H19NO9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLYQBXHVYUJNQB-KPKJPENVSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-4-pentenimidate], 9CI, 3-Butenylglucosinolate, Gluconapin |
| Compound Name | But-3-enylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.05 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Esol | -1.1420109999999999 |
| 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+ |
| Smiles | C=CCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all