S-decanoate coenzyme A, hydrate - ≥90% , CAS No.1264-57-9

CAS: 1264-57-9 Cat. No.: D341487 Molecular Weight: 921.78(anhydrous basis)

GRADE & PURITY ≥90%

Synonyms

capryl-CoA | CNKJPHSEFDPYDB-HSJNEKGZSA-N | Decanoyl coenzyme A monohydrate | Capryl CoA | S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Decanoyl coenzyme A is coupled with S-adenosylmethionine (SAM) by Vibrio cholera CqsA enzyme to produce a potent quorum-sensing molecule, 3-aminotridec-2-en-4-one (Ea-CAI-1).

Specifications

Synonyms

capryl-CoA | CNKJPHSEFDPYDB-HSJNEKGZSA-N | Decanoyl coenzyme A monohydrate | Capryl CoA | S-(2-(3-((2R)-4-(((((((2R, 3S, 4R, 5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)

Specifications & Purity

≥90%

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

≥90%

Names and Identifiers

• Pubchem Sid: 504757553
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757553
• Canonical Smiles: CCCCCCCCCC(=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] decanethioate
• InChIKey: CNKJPHSEFDPYDB-HSJNEKGZSA-N
• INCHI: 1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
• Isomeric SMILES: CCCCCCCCCC(=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
• Molecular Weight: 921.78(anhydrous basis)
• Reaxy-Rn: 25191559
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25191559&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters
        • Level5 Acyl CoAs
          • Level6 2,3,4-saturated fatty acyl CoAs

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Acyl CoAs
• Direct Parent: 2,3,4-saturated fatty acyl CoAs
• Alternative Parents: Medium-chain fatty acyl CoAs Coenzyme A and derivatives Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Pentose phosphates Beta amino acids and derivatives Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-acyl amines N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Thioesters Secondary alcohols Secondary carboxylic acid amides Carbothioic S-esters Oxacyclic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Ribonucleoside 3'-phosphate - Pentose phosphate - Pentose-5-phosphate - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Monoalkyl phosphate - Aminopyrimidine - Imidolactam - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Monosaccharide - Pyrimidine - Alkyl phosphate - Fatty amide - Phosphoric acid ester - Tetrahydrofuran - Imidazole - Azole - Heteroaromatic compound - Carbothioic s-ester - Secondary alcohol - Thiocarboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Primary amine - Organopnictogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
• External Descriptors: medium-chain 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

Chemical and Physical Properties

• Solubility: Water
• Molecular Weight: 921.800 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 28
• Exact Mass: 921.251 Da
• Monoisotopic Mass: 921.251 Da
• Topological Polar Surface Area: 389.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1520.000
• 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