[(E)-[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate
PubChem CID: 9548621
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| Compound Synonyms | CHEBI:5406, [(E)-[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate, 3-methylsulfinylpropylglucosinolate, 3-methylsulfinylpropyl glucosinolate, 3-(methylsulfinyl)propyl-glucosinolate, 1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Is Pains | False |
| Molecular Formula | C11H20NO10S3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHYYADMVYQURSX-WWFIZPDBSA-M |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.407 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.863 |
| Compound Name | [(E)-[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.025 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.025 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.33446980000000015 |
| Inchi | InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 |
| Smiles | CS(=O)CCC/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 Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all