ChemSpider 2D Image | feruloylacetyl-CoA | C33H46N7O20P3S

feruloylacetyl-CoA

  • Molecular FormulaC33H46N7O20P3S
  • Average mass985.740 Da
  • Monoisotopic mass985.173096 Da
  • ChemSpider ID58827356

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4E)-5-(4-Hydroxy-3-méthoxyphényl)-3-oxo-4-pentènethioate de S-{1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-diméthyl-10,14-dioxo-3,5 ;-dioxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[3-hydroxy-4-[[3-[[2-[[(4E)-5-(4-hydroxy-3-methoxyphenyl)-1,3-dioxo-4-penten-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphin yl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
feruloylacetyl-CoA
S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl} (4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-4-pentenethioate (non-preferred name) [ACD/IUPAC Name]
S-{1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-dipho sphaheptadecan-17-yl}-(4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-4-pententhioat (non-preferred name) [German] [ACD/IUPAC Name]
(E)-feruloylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
feruloylacetyl-coenzyme A
feruloyl-diketide-CoA
feruloyl-diketide-coenzyme A
More...
  • Miscellaneous

    • Chemical Class:

      A feruloylacetyl-CoA in which the double bond of the feruloyl group has trans configuration. ChEBI CHEBI:142396
      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. ChEBI CHEBI:71236

    • Compound Source:

      curcuminoid biosynthesis PlantCyc CPD-12180
      Linum usitatissimum PlantCyc CPD-12180

    • Bio Activity:

      feruloylacetyl-CoA + 4-coumaroyl-CoA + H2O -> demethoxycurcumin + CO2 + 2 coenzyme A PlantCyc CPD-12180
      feruloylacetyl-CoA + feruloyl-CoA + H2O -> curcumin + CO2 + 2 coenzyme A PlantCyc CPD-12180
      feruloyl-CoA + malonyl-CoA + H+ -> feruloylacetyl-CoA + CO2 + coenzyme A PlantCyc CPD-12180

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 214.2±0.5 cm3
#H bond acceptors: 27
#H bond donors: 11
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -9.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 465 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 86.9±7.0 dyne/cm
Molar Volume: 557.6±7.0 cm3

Click to predict properties on the Chemicalize site


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