Coenzyme A, oxidized lithium salt - ≥85% , CAS No.31664-36-5

CAS: 31664-36-5 Cat. No.: C463091 Molecular Weight: 1533.05

GRADE & PURITY ≥85%

Synonyms

Coa disulfide | 5NG | CoA-disulfide | [[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Coenzyme A (CoA) is a ubiquitous cofactor present in all living organisms. It is synthesized by the enzymatic conjugation of cysteine, pantothenate (Vitamin B5), and adenosine triphosphate (ATP).

Specifications

Synonyms

Coa disulfide | 5NG | CoA-disulfide | [[(2~{S}, 3~{S}, 4~{R}, 5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[3-[[(2~{R})-4-[[[(2~{R}, 3~{S}, 4~{R}, 5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-

Specifications & Purity

≥85%

Biochemical and Physiological Mechanisms

Coenzyme A (CoA) plays a role as an acyl-group carrier and carbonyl activator in several biochemical reactions like the tricarboxylic acid cycle and fatty acid metabolism. It acts as a co-factor for several enzymes and is involved in several reactions in

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

• 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)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O)O)O)O
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-[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]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
• InChIKey: YAISMNQCMHVVLO-ODFVJXNFSA-N
• INCHI: 1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1
• Isomeric 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)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O)O)O)O
• Molecular Weight: 1533.05
• Reaxy-Rn: 4872608
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4872608&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Alkyl-CoA disulfides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Alkyl-CoA disulfides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl-CoA disulfides
• Alternative Parents: 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 Tetrahydrofurans Heteroaromatic compounds Dialkyldisulfides Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Primary amines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-coa disulfide - Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Pentose phosphate - Pentose-5-phosphate - Ribonucleoside 3'-phosphate - N-glycosyl compound - Glycosyl compound - Beta amino acid or derivatives - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Fatty acyl - Imidolactam - N-acyl-amine - Phosphoric acid ester - Organic phosphoric acid derivative - Pyrimidine - Fatty amide - Alkyl phosphate - N-substituted imidazole - Monosaccharide - Azole - Heteroaromatic compound - Tetrahydrofuran - Imidazole - Amino acid or derivatives - Dialkyldisulfide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Organic disulfide - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organopnictogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Primary amine - Alcohol - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-coa disulfides. These are compounds containing an S-alkyl group linked to the S-end of the coenzyme A moiety.
• External Descriptors: organic disulfide

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

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 1533.100 g/mol
• XLogP3: -11.700
• Hydrogen Bond Donor Count: 18
• Hydrogen Bond Acceptor Count: 42
• Rotatable Bond Count: 39
• Exact Mass: 1532.21 Da
• Monoisotopic Mass: 1532.21 Da
• Topological Polar Surface Area: 744.000 Ų
• Heavy Atom Count: 96
• Formal Charge: 0
• Complexity: 2760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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