Methylcysteine sulfoxide
PubChem CID: 87113437
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| Compound Synonyms | methylcysteine sulfoxide, SCHEMBL472906 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | NLJMYOADVICNFV-UHFFFAOYSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | Methylcysteine sulphoxide |
| Heavy Atom Count | 30.0 |
| Compound Name | Methylcysteine sulfoxide |
| Kingdom | Organic compounds |
| Description | Methylcysteine sulfoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methylcysteine sulfoxide can be found in soft-necked garlic, which makes methylcysteine sulfoxide a potential biomarker for the consumption of this food product. |
| Exact Mass | 459.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.211 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 459.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 2.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methylamino)-3-sulfanylpropanoic acid, 5-(2-octylsulfinylpropyl)-1,3-benzodioxole |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Class | Carboxylic acids and derivatives |
| Inchi | InChI=1S/C18H28O3S.C4H9NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17, 1-5-3(2-8)4(6)7/h9-10,13,15H,3-8,11-12,14H2,1-2H3, 3,5,8H,2H2,1H3,(H,6,7) |
| Smiles | CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2.CNC(CS)C(=O)O |
| Superclass | Organic acids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Amino acids, peptides, and analogues |
| Taxonomy Direct Parent | Cysteine and derivatives |
| Molecular Formula | C22H37NO5S2 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all