ChemSpider 2D Image | (3Z,6Z)-dodecadienoyl-CoA | C33H54N7O17P3S

(3Z,6Z)-dodecadienoyl-CoA

  • Molecular FormulaC33H54N7O17P3S
  • Average mass945.805 Da
  • Monoisotopic mass945.250977 Da
  • ChemSpider ID10140158

  • 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

(3Z,6Z)-3,6-Dodécadiènethioate 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]
(3Z,6Z)-dodecadienoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(3Z,6Z)-1-oxo-3,6-dodecadien-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} (3Z,6Z)-3,6-dodecadienethioate [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}-(3Z,6Z)-3,6-dodecadienthioat [German] [ACD/IUPAC Name]
(3Z,6Z)-dodecadienoyl-CoA(4-)cis,cis-dodeca-3,6-dienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(3Z,6Z)-dodeca-3,6-dienoyl]sulfanyl}ethyl)amino]-3-hydroxy-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3Z,6Z-dodecadienoyl-CoA
cis,cis-3,6-Dodecadienoyl-CoA
cis,cis-3,6-dodecadienoyl-coenzyme A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28002 [DBID]
  • Miscellaneous

    • Chemical Class:

      A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of <stereo>cis</stereo>,<stereo>cis</stereo>-dodeca-3,6-dien oic acid. ChEBI CHEBI:28002
      A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-dodeca-3,6-dienoic acid. ChEBI CHEBI:28002

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 213.7±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -6.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 585.4±7.0 cm3

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