potassium
PubChem CID: 102269191
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| Compound Synonyms | Glucocheirolin, 15592-36-6, HY-N9226, CS-0159012 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OC[C@H]O[C@@H]S/C=NOS=O)=O)[O-]))))/CCCS=O)=O)C)))))))[C@@H][C@H][C@@H]6O))O))O.[K+] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | potassium, [(Z)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C11H20KNO11S3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | VANCNMMZVVUJJN-MMKZBNFLSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | glucocheironin |
| Esol Class | Very soluble |
| Functional Groups | C/C(=N/OS(=O)(=O)[O-])S[C@@H](C)OC, CO, CS(C)(=O)=O, [K+] |
| Compound Name | potassium, [(Z)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate |
| Exact Mass | 476.984 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.984 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 477.6 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H21NO11S3.K/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11, /h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21), /q, +1/p-1/b12-7-, /t6-,8-,9+,10-,11+, /m1./s1 |
| Smiles | CS(=O)(=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.[K+] |
| 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 Anastatica Hierochuntica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279