ChemSpider 2D Image | 6-hydroxyhex-3-enoyl-CoA | C27H44N7O18P3S

6-hydroxyhex-3-enoyl-CoA

  • Molecular FormulaC27H44N7O18P3S
  • Average mass879.661 Da
  • Monoisotopic mass879.167664 Da
  • ChemSpider ID65322769

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(3E)-6-hydroxy-3-hexenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin3'-(di hydrogenphosphat) [German] [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(3E)-6-hydroxy-3-hexenoyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-( dihydrogen phosphate) [ACD/IUPAC Name]
5'-O-[{[{[(3R,4Z)-3,4-Dihydroxy-4-({(3Z)-3-hydroxy-3-[(2-{[(3E)-6-hydroxy-3-hexenoyl]sulfanyl}éthyl)imino]propyl}imino)-2,2-diméthylbutyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine-3'-( dihydrogène phosphate) [French] [ACD/IUPAC Name]
6-hydroxyhex-3-enoyl-CoA
Adenosine, 5'-O-[[[[[(3R,4Z)-3,4-dihydroxy-4-[[(3Z)-3-hydroxy-3-[[2-[[(3E)-6-hydroxy-1-oxo-3-hexen-1-yl]thio]ethyl]imino]propyl]imino]-2,2-dimethylbutyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1171.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 181.5±3.0 kJ/mol
Flash Point: 662.2±37.1 °C
Index of Refraction: 1.694
Molar Refractivity: 187.0±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -2.37
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): -10.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 446 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 91.7±7.0 dyne/cm
Molar Volume: 487.4±7.0 cm3

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