Cas no 604-98-8 (Coenzyme A, S-(hydrogen butanedioate))

Coenzyme A, S-(hydrogen butanedioate) structure
604-98-8 structure
Product Name:Coenzyme A, S-(hydrogen butanedioate)
CAS No:604-98-8
MF:C25H40N7O19P3S
MW:867.606887817383
CID:1620076
PubChem ID:92133
Update Time:2025-04-21

Coenzyme A, S-(hydrogen butanedioate) Chemical and Physical Properties

Names and Identifiers

    • S-(hydrogen succinyl)coenzyme A
    • Succinyl-coenzyme A
    • Coenzyme A, S-(hydrogen butanedioate)
    • 1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
    • (9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
    • (9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethy
    • Succinyl coenzyme A
    • Succinyl CoA
    • S-Succinoylcoenzyme A
    • Coenzyme A, S-succinate (6CI,7CI)
    • Coenzyme A, S-(hydrogen succinate) (8CI)
    • suc-co-A
    • S-(hydrogen butanedioate) Coenzyme A
    • S-(hydrogen butanedioic acid
    • CoA S-succinate
    • CoA S-(hydrogen succinate)
    • Coenzyme A S-(hydrogen succinate)
    • succinylcoenzyme-A
    • C25-H40-N7-O19-P3-S
    • succinyl-S-coenzyme-A
    • J-002127
    • succinyl-CoA
    • UNII-BSI27HW5EQ
    • S-(3-carboxypropionyl)-coenzyme-A
    • succinyl-S-Coenzyme A
    • succ-CoA
    • succ-S-Coenzyme A
    • succinyl-CoA; (Acyl-CoA); [M+H]+;
    • DTXSID40975809
    • C25H40N7O19P3S
    • 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
    • Coenzyme A S-succinate
    • Coenzyme A, S-(hydrogen succinate)
    • S-(hydrogen succinyl)-CoA
    • S-Succinoylcoenzyme A
    • succ-coenzyme-A
    • succinyl-S-CoA
    • suc-coa
    • DB03699
    • CHEBI:15380
    • BSI27HW5EQ
    • EINECS 210-079-5
    • S-(3-carboxy-propionyl)-CoA
    • 604-98-8
    • succ-S-CoA
    • succino-1-yl-coenzyme a
    • C00091
    • Succinyl CoA
    • Q419560
    • succ-S-coenzyme-A
    • Succinyl coenzyme A
    • S-(hydrogen butanedioate
    • Coenzyme A, S-succinate
    • S-(hydrogen butanedioate) CoA
    • S-(3-Carboxy-propionyl)-coenzym-A
    • Succinyl coenzyme A sodium salt
    • LMFA07050370
    • succ-Coenzyme A
    • SCHEMBL50744
    • Coenzyme A, S-succinate (6CI,7CI)
    • CVD-0019452
    • BDBM627979
    • NS00070440
    • (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
    • coenzyme A, succinyl-
    • 4-[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]ethylsulfanyl]-4-oxobutanoic acid
    • S-(3-carboxy-propionyl)-CoA(5-)
    • S-(hydrogen succinyl)CoA(5-)
    • succinyl-coenzyme A(5-)
    • succinyl-CoA pentaanion
    • Inchi： 1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
    • InChI Key： VNOYUJKHFWYWIR-ITIYDSSPSA-N
    • SMILES： S(C(CCC(=O)O)=O)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

Computed Properties

  • Exact Mass: 867.131252
  • Monoisotopic Mass: 867.131252
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 20
  • Heavy Atom Count: 55
  • Rotatable Bond Count: 23
  • Complexity: 1510
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _6.2
  • Topological Polar Surface Area: 426

Experimental Properties

  • Density: 1.91
  • Refractive Index: 1.719
  • PSA: 455.66000
  • LogP: -0.10750

Coenzyme A, S-(hydrogen butanedioate) Production Method

Production Method 1

Reaction Conditions
1.1R:R:R:S:H2O
Reference
6-Deoxyerythronolide B Analogue Production in Escherichia coli through Metabolic Pathway Engineering
By Kennedy, Jonathan et al, Biochemistry, 2003, 42(48), 14342-14348

Production Method 2

Reaction Conditions
1.1R:R:Et3N, S:DMF, 15 min, rt
1.2R:Et3N, S:DMF, rt; 15 h, rt
Reference
Drosophila melanogaster nonribosomal peptide synthetase Ebony encodes an atypical condensation domain
By IzorA, Thierry et al, Proceedings of the National Academy of Sciences of the United States of America, 2019, 116(8), 2913-2918

Production Method 3

Reaction Conditions
1.1R:NaHCO3, S:H2O, S:MeCN, 1 h, 0°C
1.2R:HCl, S:H2O, pH 1.5
Reference
Elucidating the stereochemistry of enzymatic benzylsuccinate synthesis with chirally labeled toluene
By Seyhan, Deniz et al, Angewandte Chemie, 2016, 55(38), 11664-11667

Production Method 4

Reaction Conditions
1.1S:H2O, cooled, pH 8
1.2R:HCl, S:H2O, pH 5
Reference
Identification of 3-sulfinopropionyl coenzyme A (CoA) desulfinases within the acyl-CoA dehydrogenase superfamily
By Schuermann, Marc et al, Journal of Bacteriology, 2014, 882-893, 13 pp.

Production Method 5

Reaction Conditions
1.1
Reference
A new method of specific acylation of thiols. Application to coenzyme A
By Le Goffic, F. et al, Tetrahedron Letters, 1976, (33), 2845-7

Coenzyme A, S-(hydrogen butanedioate) Raw materials

Coenzyme A, S-(hydrogen butanedioate) Preparation Products

Coenzyme A, S-(hydrogen butanedioate) Related Literature

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