ChemSpider 2D Image | (3S)-3-Isopropenyl-6-oxoheptanoyl-CoA | C31H50N7O18P3S

(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA

  • Molecular FormulaC31H50N7O18P3S
  • Average mass933.751 Da
  • Monoisotopic mass933.214600 Da
  • ChemSpider ID10140305

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-3-Isopropényl-6-oxoheptanethioate 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]
(3S)-3-Isopropenyl-6-oxoheptanoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[[2-[[(3S)-3-(1-methylethenyl)-1,6-dioxoheptyl]thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dih ydrogen 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} (3S)-3-isopropenyl-6-oxoheptanethioate [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}-(3S)-3-isopropenyl-6-oxoheptanthioat [German] [ACD/IUPAC Name]
(3S)-3-isopropenyl-6-oxoenanthoyl-CoA
(3S)-3-isopropenyl-6-oxoenanthoyl-coenzyme A
(3S)-3-isopropenyl-6-oxoheptanoyl-coenzyme A
3-Oxoheptanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3S)-6-oxo-3-(prop-1-en-2-yl)heptanoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:212 [DBID]
  • Miscellaneous

    • Chemical Class:

      An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3<stereo>S</stereo>)-3-isopropenyl-6-oxoheptanoic acid. ChEBI CHEBI:212
      An oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (3S)-3-isopropenyl-6-oxoheptanoic acid. ChEBI CHEBI:212

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 204.9±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: -2.21
ACD/LogD (pH 5.5): -9.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 81.2±0.5 10-24cm3
Surface Tension: 79.8±7.0 dyne/cm
Molar Volume: 548.8±7.0 cm3

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