Cas no 992-67-6 (Crotonoyl-CoA)

Crotonoyl-CoA structure
Crotonoyl-CoA structure
Product Name:Crotonoyl-CoA
CAS No:992-67-6
MF:C25H40N7O17P3S
MW:835.6081
CID:886559
PubChem ID:5497143
Update Time:2024-10-25

Crotonoyl-CoA Chemical and Physical Properties

Names and Identifiers

    • s-but-2-enoylcoenzyme a
    • crotonyl-coenzyme A
    • CROTONYL COENZYME A
    • Q27458903
    • Crotonyl-CoA
    • Crotonyl coenzyme A
    • Crotonoyl-CoA
    • Coenzyme A, S-crotonate (6CI,7CI,8CI)
    • Coenzyme A, S-2-butenoate
    • (E)-but-2-enoyl-CoA
    • CS-0169638
    • 2-Butenoyl-Coenzyme A
    • 2-butenoyl-CoA
    • But-2-enoyl-Coenzyme A
    • trans-butyr-2-enoyl-CoA
    • SCHEMBL21408790
    • 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)-but-2-enethioate
    • crotonoyl-CoA
    • S-Crotonylcoenzyme A
    • C00877
    • SCHEMBL187862
    • LMFA07050307
    • (2E)-but-2-enoyl-CoA
    • but-2-enoyl-CoA
    • Q959BSX9OA
    • MCC7979
    • Q303169
    • CHEBI:15473
    • 9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-butenyl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-bet
    • KFWWCMJSYSSPSK-PAXLJYGASA-N
    • CHEBI:36926
    • S-(2-(3-(((2S)-4-((((2R,3S,4S,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL)METHOXY-OXIDANYL-PHOSPHORYL)OXY-OXIDANYL-PHOSPHORYL)OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL)AMINO)PROPANOYLAMINO)ETHYL) BUT-2-ENETHIOATE
    • 992-67-6
    • trans-but-2-enoyl-CoA
    • Crotonyl CoA
    • C25H40N7O17P3S
    • 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
    • crotonyl-CoA
    • 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
    • trans-But-2-enoyl-Coenzyme A
    • HY-141466
    • (E)-but-2-enoyl-CoA(4-)
    • (2E)-butenoyl-CoA
    • S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) but-2-enethioate
    • Crotonoyl-CoA
    • Inchi: 1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1
    • InChI Key: KFWWCMJSYSSPSK-XBTRWLRFSA-N
    • SMILES: S(C(C([H])=C([H])C([H])([H])[H])=O)C([H])([H])C([H])([H])N([H])C(C([H])([H])C([H])([H])N([H])C(C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2C([H])=NC3=C(N([H])[H])N=C([H])N=C23)O1)O[H])OP(=O)(O[H])O[H])O[H])=O)=O

Computed Properties

  • Exact Mass: 835.14142500g/mol
  • Monoisotopic Mass: 835.14142500g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 53
  • Rotatable Bond Count: 21
  • Complexity: 1460
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -4.8
  • Topological Polar Surface Area: 389
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