DL-Methylmethioninesulphonium chloride
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
Chemical name | DL-Methylmethioninesulphonium chloride |
CAS number | 3493-12-7 |
JECFA number | 1427 |
Flavouring type | substances |
FL No. | 17.015 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified | |
Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 14220 |
IUPAC Name | (3-amino-3-carboxypropyl)-dimethylsulfanium;chloride |
InChI | InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H |
InChI Key | MYGVPKMVGSXPCQ-UHFFFAOYSA-N |
Canonical SMILES | C[S+](C)CCC(C(=O)O)N.[Cl-] |
Molecular Formula | C6H14ClNO2S |
Wikipedia | DL-methylmethionine chloride |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 199.693 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 4 |
Complexity | 116.0 |
CACTVS Substructure Key Fingerprint | A A A D c c B i M A B E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g Q Q C A A A C C j F w A S C C A B A A g g I A A C Q C A A A A A A A A B A A A I G A A A A C A B A g A A A A Q A A E E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
Topological Polar Surface Area | 64.3 |
Monoisotopic Mass | 199.043 |
Exact Mass | 199.043 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 11 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 1 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic acids and derivatives |
Class | Carboxylic acids and derivatives |
Subclass | Amino acids, peptides, and analogues |
Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
Direct Parent | Methionine and derivatives |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Methionine or derivatives - Alpha-amino acid - Thia fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic chloride salt - Organic oxygen compound - Organic salt - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Amine - Organic nitrogen compound - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire