ChemSpider 2D Image | 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) | C29H38N7O18P3S

2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-)

  • Molecular FormulaC29H38N7O18P3S
  • Average mass897.637 Da
  • Monoisotopic mass897.122864 Da
  • ChemSpider ID26606342

  • Charge - Charge

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-)
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[2-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)acetyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA
2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

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

CHEBI:63458 [DBID]
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. ChEBI CHEBI:63458

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -10.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 442 Å2
Polarizability:
Surface Tension:
Molar Volume:

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