Allylglucosinolate
PubChem CID: 9692361
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| Compound Synonyms | allylglucosinolate, sinigrin(1-), 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose, [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate, sinigrin anion, CHEBI:9162, STL552675, AKOS037502874, 1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C10H16NO9S2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHZOWSSBXJXFOR-GLVDENFASA-M |
| Fcsp3 | 0.7 |
| Logs | -0.306 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.35 |
| Compound Name | Allylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.027 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 358.027 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.9257940000000002 |
| Inchi | InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 |
| Smiles | C=CC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients