ChemSpider 2D Image | p-Coumaroyl-CoA | C30H42N7O18P3S

p-Coumaroyl-CoA

  • Molecular FormulaC30H42N7O18P3S
  • Average mass913.677 Da
  • Monoisotopic mass913.151978 Da
  • ChemSpider ID4944344

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

p-Coumaroyl-CoA
(2E)-3-(4-Hydroxyphényl)-2-propènethioate 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} [French] [ACD/IUPAC Name]
119785-99-8 [RN]
4-coumaroyl-CoA
4-Coumaroyl-coenzyme A
4-Hydroxycinnamoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'- (dihydrogen phosphate) [ACD/Index Name]
adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-4-[[3-[[2-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate)
Coenzyme A, 4-coumaroyl-
Coenzyme A, S-[(2E)-3-(4-hydroxyphenyl)-2-propenoate]
More...

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

CHEBI:15499 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 4-coumaroyl-CoA in which the double bond of the coumaroyl group has <stereo>trans</stereo>-geochemistry. ChEBI CHEBI:15499, CHEBI:85531
      A 4-coumaroyl-CoA in which the double bond of the coumaroyl group has trans-geochemistry. ChEBI CHEBI:85531
      The <element>S</element>-(4-coumaroyl) derivative of coenzyme A. ChEBI CHEBI:15499, CHEBI:85531
      The S-(4-coumaroyl) derivative of coenzyme A. ChEBI CHEBI:15499

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: 1.711
Molar Refractivity: 198.3±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -1.94
ACD/LogD (pH 5.5): -9.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 91.8±7.0 dyne/cm
Molar Volume: 506.9±7.0 cm3

Click to predict properties on the Chemicalize site


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