Isopropylglucosinolate
PubChem CID: 20843336
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| Compound Synonyms | isopropylglucosinolate, glucoputranjivin(1-), propan-2-ylglucosinolate, 2-methylethylglucosinolate, CHEBI:5414, 1-S-[(1Z)-2-methyl-N-(sulfonatooxy)propanimidoyl]-1-thio-beta-D-glucopyranose, [(Z)-[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | WGIQZGDVCQDPTG-WUBUQRIPSA-M |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | Isopropylglucosinolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.042 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 360.042 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 360.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(Z)-[2-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropylidene]amino] sulfate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -1.1932932000000003 |
| Inchi | InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/b11-9-/t5-,6-,7+,8-,10+/m1/s1 |
| Smiles | CC(C)/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C10H18NO9S2- |
- 1. Outgoing r'ship
FOUND_INto/from Sisymbrium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients