Capryloyl Coa

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Properties Simple | Detailed

Formula C29H50N7O17P3S
IUPAC Name s-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphoryloxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] octanethioate
Molecular Mass 893.730 g·mol−1
Heat of Formation -720.7 ± 16.7 kJ·mol−1
Dipole Moment 8.71 ± 1.08 D
Volume 755.38 Å 3
Surface Area 521.87 Å 2
HOMO Energy -8.06 ± 0.55 eV
LUMO Energy -3.10 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-phosphoadenosine 5'-(3-{(3r)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate)
  • 8:0, n-octonyl-coa
  • 9h-purin-6-amine, 9-[5-o-[hydroxy[[hydroxy[[(3r)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxooctyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-o-phosphono-beta-d-ribof
  • co8
  • coenzyme a, s-octanoate
  • coenzyme a, s-octanoate (6ci,7ci,8ci,9ci)
  • n-octanoyl-coa
  • octanethioic 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
  • octanethioic 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
  • octanoic acid, thio-, s-ester with coenzyme a
  • octanoyl coenzyme a
  • octanoyl-coenzyme a
  • 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] octanethioate
  • 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] octanethioate
  • uranosyl]-
CAS Number(s)
  • 1264-52-4
InChIKey KQMZYOXOBSXMII-CECATXLMSA-N
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