ChemSpider 2D Image | (E)-2,3-didehydropristanoyl-CoA | C40H70N7O17P3S

(E)-2,3-didehydropristanoyl-CoA

  • Molecular FormulaC40H70N7O17P3S
  • Average mass1046.007 Da
  • Monoisotopic mass1045.376221 Da
  • ChemSpider ID27471302

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2E)-2,6,10,14-Tétraméthyl-2-pentadécènethioate 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-diox ;ydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
(E)-2,3-didehydropristanoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-2,6,10,14-tetramethyl-1-oxo-2-pentadecen-1-yl]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} (2E)-2,6,10,14-tetramethyl-2-pentadecenethioate [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}-(2E)-2,6,10,14-tetramethyl-2-pentadecenthioat [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-((2E)-2,6,10,14-tetramethylpentadec-2-enoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)
trans-2,3-dehydropristanoyl-CoA
trans-2,3-didehydropristanoyl-CoA

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

CHEBI:63803 [DBID]
  • Miscellaneous

    • Chemical Class:

      A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. ChEBI CHEBI:63803
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (<stereo>E</stereo>)-2,3-didehydropristanic acid. ChEBI CHEBI:63803

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 245.2±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: 4.42
ACD/LogD (pH 5.5): -3.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 97.2±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 693.9±7.0 cm3

Click to predict properties on the Chemicalize site


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