N-Hexanoyl-Coa

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Properties Simple | Detailed

Formula C27H46N7O17P3S
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] hexanethioate
Molecular Mass 865.677 g·mol−1
Heat of Formation -3909.6 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 926.51 Å 3
Surface Area 782.55 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • 3'-phosphoadenosine 5'-(3-{(3r)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
  • coenzyme a, hexanoyl-
  • coenzyme a, s-hexanoate
  • hexanethioic 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
  • hexanethioic 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
  • hexanoyl-coenzyme a
  • hxc
  • 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] hexanethioate
  • 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] hexanethioate
CAS Number(s)
  • 21708-76-9
  • 5060-32-2
InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-N
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