Acetyl coenzyme A sodium salt - ≥90% , CAS No.102029-73-2

CAS: 102029-73-2 Cat. No.: A463299 Molecular Weight: 809.57（free） PubChem CID: 16218868

GRADE & PURITY ≥90%

Synonyms

Acetyl CoA | Acetyl-S- CoA

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Acetyl-CoA is an essential cofactor and carrier of acyl groups in enzymatic acetyl transfer reactions. Acetyl CoA is formed either by the oxidative decarboxylation of pyruvate in mitochondria, by the oxidation of long-chain fatty acids, or by the oxidative degradation of certain amino acids. Acetyl-CoA is the starting compound for the citric acid cycle (Krebs cycle). Acetyl CoA is also a key precursor in lipid biosynthesis, and the source of all fatty acid carbons. Acetyl-CoA positively regulates the activity pyruvate carboxylase. Acetyl CoA is a precursor of the neurotransmitter acetylcholine. Histone acetylases (HAT) use Acetyl-CoA as the donor for the acetyl group use in the post-translational acetylation reactions of histone and non-histone proteins.An essential cofactor in enzymatic acetyl transfer reactions.

Specifications

Synonyms

Acetyl CoA | Acetyl-S- CoA

Specifications & Purity

≥90%

Biochemical and Physiological Mechanisms

Acetyl-CoA is an essential cofactor and carrier of acyl groups in enzymatic acetyl transfer reactions. It is formed either by the oxidative decarboxylation of pyruvate in mitochondria, by the oxidation of long-chain fatty acids, or by the oxidative degra

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O.[Na]
• InChIKey: XGCDESRMLMCTPI-UHFFFAOYSA-N
• INCHI: 1S/C23H38N7O17P3S.Na/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)
• Isomeric SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O.[Na]
• WGK Germany: WGK 3
• Alternate CAS: 72-89-9；918149-33-4
• PubChem CID: 16218868
• Molecular Weight: 809.57（free）

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl CoAs
• Alternative Parents: Coenzyme A and derivatives Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Pentose phosphates Glycosylamines Beta amino acids and derivatives Organic pyrophosphates Monosaccharide phosphates 6-aminopurines Monoalkyl phosphates Aminopyrimidines and derivatives N-substituted imidazoles N-acyl amines Imidolactams Tetrahydrofurans Heteroaromatic compounds Thioesters Secondary carboxylic acid amides Secondary alcohols Carbothioic S-esters Sulfenyl compounds Oxacyclic compounds Organic alkali metal salts Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coenzyme a or derivatives - Purine ribonucleoside diphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside 3',5'-bisphosphate - Ribonucleoside 3'-phosphate - Pentose-5-phosphate - Pentose phosphate - N-glycosyl compound - Glycosyl compound - Beta amino acid or derivatives - Pentose monosaccharide - Organic pyrophosphate - Monosaccharide phosphate - 6-aminopurine - Purine - Imidazopyrimidine - Monoalkyl phosphate - Aminopyrimidine - Imidolactam - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Organic phosphoric acid derivative - N-substituted imidazole - N-acyl-amine - Monosaccharide - Fatty amide - Heteroaromatic compound - Tetrahydrofuran - Imidazole - Azole - Carbothioic s-ester - Thiocarboxylic acid ester - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: H2O: 100mg/mL
• Sensitivity: Moisture sensitive
• Molecular Weight: 832.600 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 20
• Exact Mass: 832.116 Da
• Monoisotopic Mass: 832.116 Da
• Topological Polar Surface Area: 389.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Qinnan Yang, Fei Kong, Ziyi Liu, Anxing Jian, Yue Wang, Yong He, Xiaoli Li, Bingquan Chu.  (2025)  Fe3+-assisted nitrogen-doped carbon dot fluorescence switch for ultrasensitive detection of acetyl-CoA in live microalgal cells.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:41344011] [10.1016/j.saa.2025.127281]