ChemSpider 2D Image | 6-hydroxycyclohex-1-ene-1-carbonyl-CoA | C28H44N7O18P3S

6-hydroxycyclohex-1-ene-1-carbonyl-CoA

  • Molecular FormulaC28H44N7O18P3S
  • Average mass891.671 Da
  • Monoisotopic mass891.167664 Da
  • ChemSpider ID7822103

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

6-Hydroxy-1-cyclohexène-1-carbothioate 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]
6-hydroxycyclohex-1-ene-1-carbonyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(6-hydroxy-1-cyclohexen-1-yl)carbonyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydr ogen 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} 6-hydroxy-1-cyclohexene-1-carbothioate [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}-6-hydroxy-1-cyclohexen-1-carbothioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(6-hydroxycyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
6-Hydroxycyclohex-1-ene-1-carboxyl-CoA
6-hydroxycyclohex-1-enecarbonyl-CoA
6-Hydroxycyclohex-1-enecarboxyl-CoA

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

c0230 [DBID]
CHEBI:15505 [DBID]
  • Miscellaneous

    • Chemical Class:

      The <element>S</element>-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. ChEBI CHEBI:15505
      The S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. ChEBI CHEBI:15505

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 189.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -3.33
ACD/LogD (pH 5.5): -10.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 75.0±0.5 10-24cm3
Surface Tension: 97.4±7.0 dyne/cm
Molar Volume: 474.9±7.0 cm3

Click to predict properties on the Chemicalize site


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