Rutalexin
PubChem CID: 11195626
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| Compound Synonyms | Rutalexin |
|---|---|
| Topological Polar Surface Area | 78.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NJGJFPPBMOBRGB-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | Rutalexin |
| Description | Rutalexin is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Rutalexin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rutalexin can be found in chinese cabbage, which makes rutalexin a potential biomarker for the consumption of this food product. |
| Exact Mass | 232.031 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.031 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.26 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-9H-[1,3]thiazino[6,5-b]indole-2,4-dione |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C11H8N2O2S/c1-13-10(14)8-6-4-2-3-5-7(6)12-9(8)16-11(13)15/h2-5,12H,1H3 |
| Smiles | CN1C(=O)C2=C(NC3=CC=CC=C32)SC1=O |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C11H8N2O2S |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all