S-Methylcysteine
PubChem CID: 24417
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| Compound Synonyms | S-Methyl-L-cysteine, 1187-84-4, S-Methylcysteine, H-Cys(Me)-OH, S-methyl-cysteine, L-Cysteine, S-methyl-, ALANINE, 3-(METHYLTHIO)-, L-, (R)-2-amino-3-(methylthio)propanoic acid, CCRIS 1972, L-Methylcysteine, EINECS 214-701-6, NSC 15387, A34I1H07YM, CHEBI:45658, (2R)-2-amino-3-methylsulfanylpropanoic acid, (2R)-2-amino-3-(methylsulfanyl)propanoic acid, MFCD00002612, 3-(methylthio)-L-alanine, (-)-S-Methyl-L-cysteine, S-METHYLCYSTEINE, L-, 3-(METHYLTHIO)ALANINE, H-Cys(Me)-OH.HCl, S-METHYL-(R)-CYSTEINE, CHEMBL394875, (R)-2-Amino-3-(methylmercapto)propionic acid, NSC-15387, S-METHYL-L-CYSTEINE, (-)-, S-Methyl-DL-cysteine, S-11C-methyl-L-cysteine, UNII-A34I1H07YM, (2R)-2-azaniumyl-3-(methylsulfanyl)propanoate, SMethylcysteine, S-methyl-l-cys, LCysteine, Smethyl, S-N-Methylcysteine, Cysteine,s-methyl-, SMLC, (1)-S-Methyl-L-cysteine, LCysteine, Smethyl (9CI), Alanine, 3(methylthio), L, SCHEMBL110458, L-CH3SCH2CH(NH2)COOH, L-Cysteine, S-methyl-(9CI), DTXSID50862579, HY-B2188, EINECS 243-203-1, Alanine, 3(methylthio), L (8CI), BDBM50213729, s4786, AKOS000275785, CCG-266126, CS-7653, DB02216, FC72087, GS-3468, Alanine, 3-(methylthio)-, L-(8CI), DB-298965, (2R)-2-azaniumyl-3-methylsulfanylpropanoate, M0233, NS00069403, C22040, EN300-314842, BRD-K63123526-001-01-2, Q27093260, Z760035320, 0DDF4489-1BF1-4858-9127-80A71A348EC8, S-Methyl-L-cysteine, substrate for methionine sulfoxide reductase A, 214-701-6, 231-787-0 |
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| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Description | S-n-methylcysteine, also known as (2r)-2-amino-3-(methylsulfanyl)propanoic acid or 3-(methylthio)-L-alanine, is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-n-methylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-n-methylcysteine can be found in soft-necked garlic, which makes S-n-methylcysteine a potential biomarker for the consumption of this food product. S-n-methylcysteine can be found primarily in blood and urine. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P16455, P07339 |
| Iupac Name | (2R)-2-amino-3-methylsulfanylpropanoic acid |
| Nih Violation | False |
| Class | Carboxylic acids and derivatives |
| Xlogp | -2.7 |
| Superclass | Organic acids and derivatives |
| Is Pains | False |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C4H9NO2S |
| Inchi Key | IDIDJDIHTAOVLG-VKHMYHEASA-N |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (2R)-2-Amino-3-(methylsulfanyl)propanoic acid, (R)-2-Amino-3-(methylthio)propanoic acid, 3-(Methylthio)-L-alanine, L-Methylcysteine, S-Methyl-L-cysteine, (2R)-2-Amino-3-(methylsulfanyl)propanoate, (2R)-2-Amino-3-(methylsulphanyl)propanoate, (2R)-2-Amino-3-(methylsulphanyl)propanoic acid, (R)-2-Amino-3-(methylthio)propanoate, 3-(Methylthio)-L-(8ci)alanine, Acm-thiopropionate, Acm-thiopropionic acid, L-Aspartic acid dimethyl ester, S-Acetamidomethyl-deamino-cysteine, S-Methyl-(9ci)-L-cysteine, S-Methyl-cysteine, S-Methyl-DL-cysteine, S-Methylcysteine, S-11C-Methyl-L-cysteine, S-Methylcysteine, (DL-cys)-isomer, S-Methylcysteine, hydrochloride, (L-cys)-isomer, S-Methylcysteine, (L-cys)-isomer |
| Compound Name | S-Methylcysteine |
| Kingdom | Organic compounds |
| Exact Mass | 135.035 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 135.035 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 135.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 |
| Smiles | CSC[C@@H](C(=O)O)N |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cysteine and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all