2-Methylbutyryl-L-carnitine - ≥97%(HPLC) , CAS No.256928-75-3

CAS: 256928-75-3 Cat. No.: M464442 Molecular Weight: 245.32 Beilstein Registry Number: 5946881

GRADE & PURITY ≥97%(HPLC)

Synonyms

(3R)-3-((2-Methylbutanoyl)oxy)-4-(trimethylammonio)butanoate | 2-Methylbutyrylcarnitine | SCHEMBL235232 | 3-[(2-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate | 2-Methylbutyroylcarnitine | CHEBI:73026 | Q27140243 | 3-[(2-methylbutanoyl)oxy]-4-(trimethy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(3R)-3-((2-Methylbutanoyl)oxy)-4-(trimethylammonio)butanoate | 2-Methylbutyrylcarnitine | SCHEMBL235232 | 3-[(2-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate | 2-Methylbutyroylcarnitine | CHEBI:73026 | Q27140243 | 3-[(2-methylbutanoyl)oxy]-4-(trimethy

Specifications & Purity

≥97%(HPLC)

Biochemical and Physiological Mechanisms

2-Methylbutyryl-L-carnitine is not usually detected in normal individuals. The elevation of 2-methylbutyrylcarnitine suggests a deficiency of a dehydrogenase specific for isobutyryl-CoA, important in the differential diagnosis of branched chain organic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical Smiles: CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
• IUPAC Name: 3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
• InChIKey: IHCPDBBYTYJYIL-UHFFFAOYSA-N
• INCHI: 1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3
• Isomeric SMILES: CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
• Alternate CAS: 31023-25-3
• Molecular Weight: 245.32
• Beilstein: 5946881
• Reaxy-Rn: 14843080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14843080&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl carnitines
• Alternative Parents: Branched fatty acids Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid salts Carboxylic acid esters Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl-carnitine - Branched fatty acid - Dicarboxylic acid or derivatives - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organooxygen compound - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
• External Descriptors: C5-acylcarnitine

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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 245.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 245.163 Da
• Monoisotopic Mass: 245.163 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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: 1