Acetoacetyl-Coa

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Properties Simple | Detailed

Formula C25H40N7O18P3S
IUPAC Name s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
Molecular Mass 851.607 g·mol−1
Heat of Formation -1406.2 ± 16.7 kJ·mol−1
Dipole Moment 9.91 ± 1.08 D
Volume 769.03 Å 3
Surface Area 526.15 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -2.70 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-phosphoadenosine 5'-{3-[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
  • 3-ketobutanethioic acid s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester
  • 3-ketobutanoyl-coa
  • 3-ketobutyroyl-coa
  • 3-oxobutanethioic acid s-[2-[[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester
  • 3-oxobutanoyl-coa
  • 3-oxobutyroyl-coa
  • 9h-purin-6-amine,9-[5-o-[[[[[(3r)-4-[[3-[[2-[(1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-3-o-phosphono-beta-d-ri
  • acetoacetyl coa
  • acetoacetyl-coenzyme a
  • acetoacetylcoenzyme a
  • bofuranosyl]-
  • caa
  • coenzyme a, s-acetoacetate
  • s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
  • s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxobutanethioate
  • s-acetoacetyl-coa
  • s-acetoacetylcoenzyme a
InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-N
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