Acetyl coenzyme A trilithium salt - ≥85% , CAS No.75520-41-1

CAS: 75520-41-1 Cat. No.: A336151 Molecular Weight: 827.37 EC Number: 278-233-4

GRADE & PURITY ≥85%

Synonyms

DTXSID70585056 | trilithium;[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] hydrogen phosphate |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Acetyl Coenzyme A Trilithium Salt Trihydrate is an essential cofactor and carrier of acyl groups in enzymatic acetyl transfer reactions. It is also the precursor for lipid biosynthesis and the neurotransmitter acetylcholine.

product description：

Carrier of acyl groups for enzymatic reactions involving fatty acid synthesis and oxidation and in biological acetylations.

Carrier of acyl groups in enzymatic reactions in fatty acid synthesis and oxidation and in biological acetylations. 

Specifications

Synonyms

DTXSID70585056 | trilithium;[(2R, 3S, 4R, 5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2, 2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] hydrogen phosphate |

Specifications & Purity

≥85%

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.

Purity

≥85%

Names and Identifiers

• Pubchem Sid: 504768376
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768376
• Canonical Smiles: [Li+].[Li+].[Li+].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
• IUPAC Name: trilithium;[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] hydrogen phosphate
• InChIKey: FTRFBNATWBKIQU-JHJDYNLLSA-K
• INCHI: 1S/C23H38N7O17P3S.3Li/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);;;/q;3*+1/p-3/t13-,16-,17-,18+,22-;;;/m1.../s1
• Isomeric SMILES: [Li+].[Li+].[Li+].CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])O
• WGK Germany: 3
• Alternate CAS: 32140-51-5；72-89-9
• Molecular Weight: 827.37

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 Monosaccharide phosphates 6-aminopurines Organic pyrophosphates Aminopyrimidines and derivatives Alkyl phosphates N-substituted imidazoles N-acyl amines Imidolactams Tetrahydrofurans Heteroaromatic compounds Carbothioic S-esters Secondary alcohols Secondary carboxylic acid amides Thioesters Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organic lithium salts Carbonyl compounds Organopnictogen compounds Organic zwitterions Organic oxides Primary amines Hydrocarbon derivatives
• 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 - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Monosaccharide phosphate - Organic pyrophosphate - Purine - Imidazopyrimidine - Aminopyrimidine - Fatty amide - Monosaccharide - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Imidolactam - Phosphoric acid ester - Alkyl phosphate - Pyrimidine - Imidazole - Azole - Heteroaromatic compound - Tetrahydrofuran - Carbothioic s-ester - Thiocarboxylic acid ester - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Azacycle - Organic alkali metal salt - Organoheterocyclic compound - Carboxylic acid derivative - Organic lithium salt - Oxacycle - Thiocarboxylic acid or derivatives - Sulfenyl compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alcohol - Amine - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - 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: Soluble in water (100 mg/ml).aqueous buffer, ph 4-6: 1 mg/mL
• Refractive Index: n20D~1.72 (Predicted)
• Molecular Weight: 827.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 20
• Exact Mass: 827.15 Da
• Monoisotopic Mass: 827.15 Da
• Topological Polar Surface Area: 397.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 4

XLogP3

References

1. Liu Xinning, Liu Yuanchang, Zhao Guangjian, Zhang Yidan, Liu Lu, Wang Juan, Wang Yifan, Zhang Siyu, Li Xin, Guo Dongliang, Wang Peng, Xu Ximing.  (2021)  Biochemical Characterization of Arylamine N-acetyltransferases From Vibrio vulnificus.  Frontiers in Microbiology,      [PMID:33537010] [10.3389/fmicb.2020.595083]

2. Yan Chen, Huanshun Yin, Fei Li, Jie Zhou, Lingsong Wang, Jun Wang, Shiyun Ai.  (2020)  Polydopamine-sensitized WS2/black-TiO2 heterojunction for histone acetyltransferase detection with enhanced visible-light-driven photoelectrochemical activity.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2020.124707]