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calcium bis(2-hydroxy-4-(methylthio)butyrate) - 10mM in Water, high purity , CAS No.4857-44-7
Basic Description
Synonyms
4857-44-7 | Calcium 2-hydroxy-4-(methylthio)butanoate | 2-Hydroxy-4-(methylthio)butyric acid calcium salt | Calcium 2-hydroxy-4-(methylthio)butyrate | Calcium bis(2-hydroxy-4-(methylthio)butyrate) | calcium hydroxymethionine | Desmeninol calcium | Butanoic acid, 2-hydr
Specifications & Purity
10mM in Water
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acids and conjugates
Intermediate Tree Nodes
Not available
Direct Parent
Thia fatty acids
Alternative Parents
Hydroxy fatty acids Monosaccharides Secondary alcohols Carboxylic acid salts Sulfenyl compounds Organic calcium salts Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Not available
Substituents
Hydroxy fatty acid - Thia fatty acid - Monosaccharide - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic calcium salt - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Organooxygen compound - Organic oxide - Alcohol - Organosulfur compound - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organic zwitterion - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
calcium;2-hydroxy-4-methylsulfanylbutanoate
INCHI
InChI=1S/2C5H10O3S.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4,6H,2-3H2,1H3,(H,7,8);/q;;+2/p-2
InChIKey
ABRVDWASZFDIEH-UHFFFAOYSA-L
Smiles
CSCCC(C(=O)[O-])O.CSCCC(C(=O)[O-])O.[Ca+2]
Isomeric SMILES
CSCCC(C(=O)[O-])O.CSCCC(C(=O)[O-])O.[Ca+2]
WGK Germany
1
RTECS
ET4731600
Molecular Weight
338.45
Reaxy-Rn
11343358
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11343358&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
338.500 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
6
Exact Mass
338.017 Da
Monoisotopic Mass
338.017 Da
Topological Polar Surface Area
171.000 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
88.700
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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