Cas no 3546-17-6 (Coenzyme A, S-heptadecanoate)

Coenzyme A, S-heptadecanoate structure
Coenzyme A, S-heptadecanoate structure
Product Name:Coenzyme A, S-heptadecanoate
CAS No:3546-17-6
MF:C38H68N7O17P3S
MW:1019.96951198578
MDL:MFCD00079338
CID:308362
PubChem ID:3082004
Update Time:2025-04-19

Coenzyme A, S-heptadecanoate Chemical and Physical Properties

Names and Identifiers

    • Coenzyme A,S-heptadecanoate
    • heptadecanoyl-CoA
    • Coenzyme A, heptadecanoyl-
    • Coenzyme A, heptadecyl-
    • Heptadecanoyl-coenzyme A
    • Heptadecyl-coa
    • Heptadecyl-coenzyme A
    • S-{(9R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} heptadecanethioate (non-preferred name)
    • Margaroyl coenzyme A
    • Heptadecanoyl-CoA
    • Heptadecanoyl coenzyme A
    • Coenzyme A, S-heptadecanoate
    • CHEBI:74397
    • LMFA07050325
    • s-Heptadecanoyl coenzyme A
    • 3546-17-6
    • 3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(heptadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
    • Heptadecanoyl CoA
    • CS-0132738
    • s-heptadecanoate-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] heptadecanethioate
    • SCHEMBL1064890
    • Margaroyl coenzyme A
    • S-heptadecanoate coenzyme A
    • s-heptadecanoic acid
    • s-heptadecanoate
    • Q27144642
    • DTXSID201316404
    • Heptadecanoyl-CoA; (Acyl-CoA); [M+H]+;
    • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(heptadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
    • n-Heptadecanoic acid coenzyme a
    • Margaric acid coa
    • HY-131303
    • Heptadecanoic acid coa
    • S-Heptadecanoyl CoA
    • NS00121116
    • G83437
    • n-Heptadecanoyl coenzyme A lithium salt
    • DA-64109
    • MDL: MFCD00079338
    • Inchi: 1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1
    • InChI Key: DRABUZIHHACUPI-DUPKZGIXSA-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(CCCCCCCCCCCCCCCC)=O

Computed Properties

  • Exact Mass: 1019.36094
  • Monoisotopic Mass: 1019.36052589g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 66
  • Rotatable Bond Count: 35
  • Complexity: 1640
  • 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: 2.2
  • Topological Polar Surface Area: 389?2

Experimental Properties

  • PSA: 349.64

Coenzyme A, S-heptadecanoate Security Information

  • Hazardous Material transportation number:NONH for all modes of transport
  • WGK Germany:3
  • Storage Condition:?20°C

Coenzyme A, S-heptadecanoate Pricemore >>

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