CID 23671158
PubChem CID: 23671158
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| Compound Synonyms | Sinigrin, 3952-98-5, potassium, [(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate, NSC407279, AKOS040750443 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | C=CC/C=NOS=O)=O)[O-]))))/SCOCCO))CCC6O))O))O.[K+] |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | potassium, [(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16KNO9S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKFAFSGJTMHRRY-ICSBZGNSSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -0.277 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.149 |
| Synonyms | sinigrin |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, COC(C)S/C(C)=N/OS(=O)(=O)[O-], [K+] |
| Compound Name | CID 23671158 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.99 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 397.5 |
| 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/C10H17NO9S2.K/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), /q, +1/p-1/b11-6+, |
| Smiles | C=CC/C(=N\OS(=O)(=O)[O-])/SC1C(C(C(C(O1)CO)O)O)O.[K+] |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
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