p-Coumaryl-Coenzyme A. Na salt - ≥95% , CAS No.119785-99-8 (free basis)

CAS: 119785-99-8 (free basis) Cat. No.: P769868 Molecular Weight: 913.68 (free basis)

GRADE & PURITY ≥95%

Synonyms

(E)-p-Coumaroyl-CoA Na salt | (E)-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)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-(

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(E)-p-Coumaroyl-CoA Na salt | (E)-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)-2-hydroxy-3, 3-dimethylbutanamido)propanamido)ethyl) 3-(

Specifications & Purity

≥95%

Storage

Protected from light, 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

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)O)O
• InChIKey: DMZOKBALNZWDKI-MATMFAIHSA-N
• INCHI: 1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,3
• Molecular Weight: 913.68 (free basis)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl thioesters
        • Level5 Enoyl CoAs
          • Level6 2-enoyl CoAs

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Enoyl CoAs
• Direct Parent: 2-enoyl CoAs
• Alternative Parents: Acyl CoAs Coenzyme A and derivatives Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Pentose phosphates Coumaric acids and derivatives Glycosylamines Beta amino acids and derivatives 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Styrenes Monoalkyl phosphates Aminopyrimidines and derivatives 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Imidolactams N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Secondary carboxylic acid amides Thioesters Secondary alcohols Carbothioic S-esters Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Carbonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• 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 - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Styrene - Monoalkyl phosphate - Aminopyrimidine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Alkyl phosphate - Monocyclic benzene moiety - Fatty amide - Monosaccharide - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Imidolactam - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Carboxamide group - Carbothioic s-ester - Thiocarboxylic acid ester - Secondary alcohol - Amino acid or derivatives - Secondary carboxylic acid amide - Organoheterocyclic compound - Thiocarboxylic acid or derivatives - Azacycle - Oxacycle - Sulfenyl compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Primary amine - Amine - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.
• External Descriptors: 4-coumaroyl-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

• Molecular Weight: 913.700 g/mol
• XLogP3: -3.900
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 22
• Exact Mass: 913.152 Da
• Monoisotopic Mass: 913.152 Da
• Topological Polar Surface Area: 409.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1