Acetoacetyl coenzyme A sodium salt hydrate - ≥90% , CAS No.1420-36-6

CAS: 1420-36-6 Cat. No.: A341482 Peso molecular: 851.61(anhydrous free acid basis) PubChem CID: 92153

GRADE & PURITY ≥90%

Synonyms

J-000542 | DTXSID30931292 | 9H-purin-6-amine,9-[5-O-[[[[[(3R)-4-[[3-[[2-[(1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-beta-D-ri | Coenzyme A, S-acetoaceta

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Product Application：
Substrate for acetoacetyl-CoA thiolase EC 2.3.1.9; Role in the biosynthesis of nonactin.
Acetoacetyl coenzyme A sodium salt may be used as a substrate for a number of enzymes including; ACAT(acetoacetyl-CoA thiolase (EC 2.3.1)) which produces acetyl-CoA in reverse condensation reaction; mHMGCS and cHMGCS (3-Hydroxy-3-methylglutaryl coenzyme A (CoA) synthase (HMGCS)) which produces 3-hydroxy-3-methylglutaryl (HMG)-CoA in the mevalonate pathway leading to terpenoid biosynthesis. Acetoacetyl-CoA is also a precursor of poly-beta-hydroxybutyrate polymers in microorganisms.

Specifications

Sinónimos

J-000542 | DTXSID30931292 | 9H-purin-6-amine, 9-[5-O-[[[[[(3R)-4-[[3-[[2-[(1, 3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2, 2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-O-phosphono-beta-D-ri | Coenzyme A, S-acetoaceta

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)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: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
• InChIKey: OJFDKHTZOUZBOS-CITAKDKDSA-N
• INCHI: 1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
• Isómeros SMILES: CC(=O)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
• PubChem CID: 92153
• Peso molecular: 851.61(anhydrous free acid basis)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acyl thioesters
        • Level5 Acyl CoAs
          • Level6 3-oxo-acyl CoAs

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Acyl CoAs
• Direct Parent: 3-oxo-acyl CoAs
• Alternative Parents: Coenzyme A and derivatives Purine ribonucleoside diphosphates Pentose phosphates Ribonucleoside 3'-phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-substituted imidazoles 1,3-dicarbonyl compounds Tetrahydrofurans Heteroaromatic compounds Secondary alcohols Carbothioic S-esters Thioesters Amino acids and derivatives Ketones Oxacyclic compounds Carboximidic acids Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• 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 - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Organic pyrophosphate - Monosaccharide phosphate - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Imidolactam - Phosphoric acid ester - Alkyl phosphate - 1,3-dicarbonyl compound - Pyrimidine - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Thiocarboxylic acid ester - Secondary alcohol - Carbothioic s-ester - Amino acid or derivatives - Ketone - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Thiocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Alcohol - Amine - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
• External Descriptors: 3-oxo-fatty acyl-CoA

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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (50 mg/ml).
• Peso molecular: 851.600 g/mol
• XLogP3: -5.800
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 22
• Exact Mass: 851.136 Da
• Monoisotopic Mass: 851.136 Da
• Topological Polar Surface Area: 406.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1490.000
• 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: 1