Butyryl-L-carnitine - ≥97% , CAS No.25576-40-3

CAS: 25576-40-3 Cat. No.: B464476 Molecular Weight: 231.29

GRADE & PURITY ≥97%

Synonyms

O-butanoyl-carnitine | (3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate | BRN 4138519 | (R)-3-(butyryloxy)-4-(trimethylammonio)butanoate | LMFA07070003 | n-Butyryl-L-(-)-carnitin | CHEBI:21949 | SCHEMBL886918 | SCHEMBL105807 | (3-carboxy-2-hydroxypropyl

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Butyrylcarnitine is a metabolite in plasma, acts as a biomarker to improve the diagnosis and prognosis of heart failure, and is indicative of anomalous lipid and energy metabolism.

Specifications

Synonyms

O-butanoyl-carnitine | (3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate | BRN 4138519 | (R)-3-(butyryloxy)-4-(trimethylammonio)butanoate | LMFA07070003 | n-Butyryl-L-(-)-carnitin | CHEBI:21949 | SCHEMBL886918 | SCHEMBL105807 | (3-carboxy-2-hydroxypropyl

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
• IUPAC Name: (3R)-3-butanoyloxy-4-(trimethylazaniumyl)butanoate
• InChIKey: QWYFHHGCZUCMBN-SECBINFHSA-N
• INCHI: 1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
• Isomeric SMILES: CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
• Molecular Weight: 231.29
• Reaxy-Rn: 1879339
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1879339&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: 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 - Dicarboxylic acid or derivatives - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Amine - 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: Fatty acyl carnitines

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

• Specific Rotation[α]: [α]/D -23±2°, c = 1 in H2O
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 231.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 231.147 Da
• Monoisotopic Mass: 231.147 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 239.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1