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Search term: 3-(3,4-dihydroxyphenyl)propanoyl-CoA (Found by synonym)

ChemSpider 2D Image | dihydrocaffeoyl-CoA | C30H44N7O19P3S

dihydrocaffeoyl-CoA

  • Molecular FormulaC30H44N7O19P3S
  • Average mass931.692 Da
  • Monoisotopic mass931.162537 Da
  • ChemSpider ID58145573
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

3-(3,4-Dihydroxyphényl)propanethioate de S-{(9R)-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-[[[[(3R)-4-[[3-[[2-[[3-(3,4-dihydroxyphenyl)-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrog en phosphate) [ACD/Index Name]
dihydrocaffeoyl-CoA
S-{(9R)-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- diphosphaheptadecan-17-yl} 3-(3,4-dihydroxyphenyl)propanethioate (non-preferred name) [ACD/IUPAC Name]
S-{(9R)-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- diphosphaheptadecan-17-yl}-3-(3,4-dihydroxyphenyl)propanthioat (non-preferred name) [German] [ACD/IUPAC Name]
3-(3,4-dihydroxyphenyl)propanoyl-CoA
3-(3,4-dihydroxyphenyl)propanoyl-coenzyme A
dihydrocaffeoyl-coenzyme A
hydrocaffeoyl-CoA
hydrocaffeoyl-coenzyme A
  • Miscellaneous
    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of dihydrocaffeic acid. ChEBI CHEBI:87451

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 199.2±0.5 cm3
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.04
ACD/LogD (pH 5.5): -9.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 459 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 95.3±7.0 dyne/cm
Molar Volume: 504.1±7.0 cm3

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