ChemSpider 2D Image | (2E,7Z)-hexadecadienoyl-CoA | C37H62N7O17P3S

(2E,7Z)-hexadecadienoyl-CoA

  • Molecular FormulaC37H62N7O17P3S
  • Average mass1001.911 Da
  • Monoisotopic mass1001.313599 Da
  • ChemSpider ID58145686

  • 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

(2E,7Z)-2,7-Hexadécadiènethioate 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-triox ;a-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
(2E,7Z)-hexadecadienoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,7Z)-1-oxo-2,7-hexadecadien-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrog en 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,7Z)-2,7-hexadecadienethioate (non-preferred name) [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,7Z)-2,7-hexadecadienthioat (non-preferred name) [German] [ACD/IUPAC Name]
(2E,7Z)-hexadecadienoyl-coenzyme A
2E,7Z-hexadecadienoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,7Z)-hexadeca-2,7-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
trans,cis-2,7-hexadecadienoyl-CoA
trans,cis-2,7-hexadecadienoyl-coenzyme A
  • Miscellaneous

    • Chemical Class:

      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2<stereo>E</stereo>,7<stereo>Z</stereo>)-hexadecadienoic acid. ChEBI CHEBI:88086
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. ChEBI CHEBI:88086

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: 1.634
Molar Refractivity: 232.1±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -4.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 92.0±0.5 10-24cm3
Surface Tension: 70.4±7.0 dyne/cm
Molar Volume: 649.4±7.0 cm3

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