Cas no 15895-27-9 (Coenzyme A, S-eicosanoate)

Coenzyme A, S-eicosanoate structure
Coenzyme A, S-eicosanoate structure
Product Name:Coenzyme A, S-eicosanoate
CAS No:15895-27-9
MF:C41H74N7O17P3S
MW:1062.04925298691
CID:182625
PubChem ID:3081439
Update Time:2025-04-19

Coenzyme A, S-eicosanoate Chemical and Physical Properties

Names and Identifiers

    • Coenzyme A,S-eicosanoate
    • (C20:0) COENZYME A
    • 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]ethy
    • ARACHIDOYL COENZYME A
    • ARACHIDOYL COENZYME A (C20:0) FREE ACID
    • ARACHINOYL-COENZYME A HYDRATE
    • coenzyme A arachidoyl derivative (C20:0), monohydrate
    • EICOSANOYL COENZYME A
    • Eicosanoyl-CoA
    • S-[2-[3-[[(2R)-4-[[[(2R,3R,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] icosanethioate
    • Eicosyl-coenzyme A
    • Eicosanoyl-CoA
    • Eicosanoyl coenzyme A
    • Eicosanethioic acid S-ester with coenzyme A
    • Arachidyl coenzyme A
    • Arachidyl CoA
    • Arachidoyl-CoA
    • Arachidoyl coenzyme A
    • Arachidinoyl-CoA
    • Coenzyme A, S-eicosanoate
    • Eicosanethioate
    • S-eicosanoic acid
    • C02041
    • Arachidoyl-coenzyme A
    • LMFA07050329
    • Adenosine 3'-phosphoric acid 5'-[diphosphoric acid beta-[(R)-3-hydroxy-4-[[3-[[2-(icosanoylthio)ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]] ester
    • CHEBI:15527
    • Icosanoyl-CoA
    • C41-H74-N7-O17-P3-S
    • Eicosanethioic acid
    • Coenzyme A, arachidoyl-
    • 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(icosanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
    • Arachidyl coenzyme A
    • S-eicosanoate
    • S-eicosanoate Coenzyme A
    • 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] icosanethioate
    • C41H74N7O17P3S
    • Eicosyl-coenzyme A
    • Arachidoyl-coa
    • 3IX
    • 15895-27-9
    • Arachidinoyl-Coenzyme A
    • Q27098079
    • Arachidyl CoA
    • DTXSID601317430
    • S-eicosanoate CoA
    • Eicosanethioic acid S-ester with coenzyme A
    • SCHEMBL6006438
    • Inchi： 1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36+,40-/m1/s1
    • InChI Key： JYLSVNBJLYCSSW-IBYUJNRCSA-N
    • SMILES： S(CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O)C(CCCCCCCCCCCCCCCCCCC)=O

Computed Properties

  • Exact Mass: 1061.407
  • Monoisotopic Mass: 1061.407
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 69
  • Rotatable Bond Count: 38
  • Complexity: 1690
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.9
  • Topological Polar Surface Area: 389?2

Experimental Properties

  • Density: 1.48
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.619
  • PSA: 425.34000
  • LogP: 7.96820

Coenzyme A, S-eicosanoate Security Information

  • WGK Germany：3
  • FLUKA BRAND F CODES：10
  • Storage Condition：?20°C

Coenzyme A, S-eicosanoate Production Method

Production Method 1

Reaction Conditions
1.1S:AcOEt, rt
1.2S:AcOEt, rt
1.3R:DCC, S:AcOEt, overnight, rt
2.1S:MeCN
2.2R:
2.3S:THF
2.4R:DCH-18-crown-6, R:RbF
2.5R:KH2PO4, S:H2O
Reference
Process for synthesizing fatty acid-acylated thiol transporter derivatives, particularly of acyl coenzyme A derivatives, and the acyl coenzyme A derivatives thus obtained.
By Lellouche, Jean-Paul et al, Eur. Pat. Appl., From Eur. Pat. Appl., 618218, 05 Oct 1994, 618218, 05 Oct 1994

Production Method 2

Reaction Conditions
1.1R:DCC, R:N-Hydroxysuccinimide, S:AcOEt, 16 h, 25°C
1.2R:HSCH2CO2H, R:NaHCO3, S:H2O, S:THF, 4 h, 25°C
Reference
Changes in acyl-coenzyme A pools in sunflower seeds with modified fatty acid composition
By Aznar-Moreno, Jose A. et al, Phytochemistry (Elsevier, 2013, 87, 39-50

Production Method 3

Reaction Conditions
1.1S:AcOEt, 5 min, rt; rt → 0°C
1.2R:DCC, S:AcOEt, 14 h, rt
2.1R:S:MeCN, 14 h, rt
2.2S:THF, rt
2.3R:CsF, C:DCH-18-crown-6, S:THF, rt; 4 h, rt
2.4R:KH2PO4, S:H2O, rt, pH 5.5
Reference
Polysilylated coenzyme A for a high-yielding preparation of very lipophilic acyl coenzymes A in anhydrous organic solvents
By Lucet-Levannier, Karine et al, Journal of the American Chemical Society, 1995, 117(28), 7546-7

Coenzyme A, S-eicosanoate Raw materials

Coenzyme A, S-eicosanoate Preparation Products

Coenzyme A, S-eicosanoate Related Literature

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