[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfanyl-N-sulfooxynonanimidothioate
PubChem CID: 44237374
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | CSCCCCCCCC/C=NOS=O)=O)O))))/S[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfanyl-N-sulfooxynonanimidothioate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H31NO9S3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | CWOJBEDMJKZKAB-STPBKMPXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 8-methylthio-oc-tyl glucosinolate |
| Esol Class | Soluble |
| Functional Groups | C/C(=NOS(=O)(=O)O)S[C@@H](C)OC, CO, CSC |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfanyl-N-sulfooxynonanimidothioate |
| Exact Mass | 477.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 477.116 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 477.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1 |
| Smiles | CSCCCCCCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Rorippa Dubia (Plant) Rel Props:Reference:ISBN:9789327275590