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Search term: 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA (Found by approved synonym)

ChemSpider 2D Image | 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA | C29H42N7O18P3S

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

  • Molecular FormulaC29H42N7O18P3S
  • Average mass901.666 Da
  • Monoisotopic mass901.151978 Da
  • ChemSpider ID28532774
  • 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
7-Oxabicyclo[4.1.0]hepta-2,4-dién-1-yléthanethioate 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]
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) [ACD/Index 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} 7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylethanethioate [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}-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylethanthioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 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] dihydrogen diphosphate}
S-2-3-(2R)-4-(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-ylmethoxy-hydroxyphosphoryloxy-hydroxyphosphoryloxy-2-hydroxy-3,3-dimethylbutanoylaminopropanoylaminoethyl 2-(7-oxabicyclo4.1.0hepta-2,4-dien-6-yl)ethanethioate
  • Miscellaneous
    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. ChEBI CHEBI:63547

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 192.2±0.5 cm3
#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: 431 Å2
Polarizability: 76.2±0.5 10-24cm3
Surface Tension: 98.9±7.0 dyne/cm
Molar Volume: 477.0±7.0 cm3

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