ChemSpider 2D Image | (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA | C31H48N7O18P3S

(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA

  • Molecular FormulaC31H48N7O18P3S
  • Average mass931.735 Da
  • Monoisotopic mass931.198914 Da
  • ChemSpider ID7821968

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2,2,3-Triméthyl-5-oxo-3-cyclopentén-1-yl)éthanethioate 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]
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[2-(2,2,3-trimethyl-5-oxo-3-cyclopenten-1-yl)acetyl]thio]ethyl]amino]propyl]amino]butoxy]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} (2,2,3-trimethyl-5-oxo-3-cyclopenten-1-yl)ethanethioate [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}-(2,2,3-trimethyl-5-oxo-3-cyclopenten-1-yl)ethanthioat [German] [ACD/IUPAC Name]
(2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A
2-Oxo-δ3-4,5,5-trimethylcyclopentenylacetyl coenzyme A
2-Oxo-δ3-4,5,5-trimethylcyclopentenylacetyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}

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

c0411 [DBID]
CHEBI:27866 [DBID]
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetic acid. ChEBI CHEBI:27866

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: 1.699
Molar Refractivity: 202.9±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -2.58
ACD/LogD (pH 5.5): -9.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 80.4±0.5 10-24cm3
Surface Tension: 85.9±7.0 dyne/cm
Molar Volume: 525.7±7.0 cm3

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