Cinnamoyl-coa , CAS No.76109-04-1

CAS: 76109-04-1 Cat. No.: C1236914 Molecular Weight: 897.7

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)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] (E)-3-phenylprop-2-enethioate
• InChIKey: JVNVHNHITFVWIX-KZKUDURGSA-N
• INCHI: 1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1
• Molecular Weight: 897.7

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 Cinnamic acids and derivatives Beta amino acids and derivatives Glycosylamines 6-aminopurines Organic pyrophosphates Monosaccharide phosphates Styrenes Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-acyl amines N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Thioesters Secondary alcohols Carbothioic S-esters Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Sulfenyl compounds Organopnictogen compounds Hydrocarbon derivatives Primary amines 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 - Cinnamic acid or derivatives - Beta amino acid or derivatives - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Styrene - Aminopyrimidine - Monoalkyl phosphate - Monosaccharide - N-acyl-amine - N-substituted imidazole - Organic phosphoric acid derivative - Fatty amide - Monocyclic benzene moiety - Phosphoric acid ester - Alkyl phosphate - Benzenoid - Imidolactam - Pyrimidine - Imidazole - Heteroaromatic compound - Tetrahydrofuran - Azole - Amino acid or derivatives - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Primary amine - Organopnictogen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Alcohol - 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: cinnamoyl-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: 897.700 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 22
• Exact Mass: 897.157 Da
• Monoisotopic Mass: 897.157 Da
• Topological Polar Surface Area: 389.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1590.000
• 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