Glucohesperalin
PubChem CID: 14574455
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| Compound Synonyms | Glucohesperalin, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-methylsulfinyl-N-sulfooxyheptanimidothioate, 33049-17-1, (Methylsulfinyl)hexyl glucosinolate, glucohesperin, 6-(Methylsulfinyl)hexyl glucosinolate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Glucosinolates |
| Deep Smiles | OCCOCS/C=N/OS=O)=O)O))))/CCCCCCS=O)C))))))))))CCC6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Present in seeds of Hesperis matronalis (sweet rocket). Glucohesperalin is found in fats and oils and wasabi. |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-methylsulfinyl-N-sulfooxyheptanimidothioate |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H27NO10S3 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | OOGAQHVYHLPICD-XNTDXEJSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 6-(Methylsulfinyl)hexyl glucosinolate, 6-Methylsulfinylhexyl glucosinolate, Glucohesperalin, Glucohesperin, {[(e)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonate, {[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonate, {[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acid, glucohesperalin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)S/C(C)=N/OS(=O)(=O)O, CS(C)=O |
| Compound Name | Glucohesperalin |
| Kingdom | Organic compounds |
| Exact Mass | 465.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.08 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 465.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ |
| Smiles | CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alkylglucosinolates |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Hesperis Matronalis (Plant) Rel Props:Reference:ISBN:9788172362300