S-Methylcysteine sulfoxide
PubChem CID: 82142
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| Compound Synonyms | S-Methylcysteine sulfoxide, 2-amino-3-methylsulfinylpropanoic acid, Methiin, 4740-94-7, Methyiin, pyrolyzate, (S)C(S)S-S-Methylcysteine sulfoxide, Alanine, 3-(methylsulfinyl)- (6CI,8CI,9CI), S-Methylcysteine S-oxide, S-Methyl-L-Cysteine-S-oxide, L-Alanine, 3-(methylsulfinyl)-, NSC-226572, S-Methylcystein-S-oxid, 3-(Methanesulfinyl)alanine, SCHEMBL7872161, DTXSID70963830, CHEBI:137271, ZZLHPCSGGOGHFW-UHFFFAOYSA-N, NSC226572, AKOS014777717, NS00018365, 2-AMINO-3-METHANESULFINYLPROPANOIC ACID |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 9.0 |
| Description | (s)c(s)s-s-methylcysteine sulfoxide, also known as methiin, (dl-ala)-isomer or kale anemia factor, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (s)c(s)s-s-methylcysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). (s)c(s)s-s-methylcysteine sulfoxide can be found in brassicas, garden onion, and onion-family vegetables, which makes (s)c(s)s-s-methylcysteine sulfoxide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-methylsulfinylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -4.3 |
| Molecular Formula | C4H9NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZLHPCSGGOGHFW-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.899 |
| Rotatable Bond Count | 3.0 |
| State | liquid |
| Logd | -1.922 |
| Synonyms | 3-(Methylsulfinyl)alanine, 9CI, Methiin |
| Compound Name | S-Methylcysteine sulfoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 151.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.03 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 151.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.1107405999999997 |
| Inchi | InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) |
| Smiles | CS(=O)CC(C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all