ChemSpider 2D Image | (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA | C39H62N7O17P3S

(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA

  • Molecular FormulaC39H62N7O17P3S
  • Average mass1025.933 Da
  • Monoisotopic mass1025.313599 Da
  • ChemSpider ID26606359

  • 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

(6Z,9Z,12Z,15Z)-6,9,12,15-Octadécatétraènethioate 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-di ;oxydo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
(6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(6Z,9Z,12Z,15Z)-1-oxo-6,9,12,15-octadecatetraen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphinyl]oxy]phosphiny l]-, 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} (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenethioate [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}-(6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenthioat [German] [ACD/IUPAC Name]
18:4(n-3)
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,151-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
6Z,9Z,12Z,15Z-Octadecatetraenoyl-CoA
all-cis-6,9,12,15-octadecatetraenoyl-CoA
Stearidonoyl-CoA

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

CHEBI:63545 [DBID]
  • 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 (6<stereo>Z</stereo>,9<stereo>Z</stereo>,12<stereo>Z</stereo>,15<ster eo>Z</stereo>)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of <greek>alpha</greek>-linolenic acid metabolism. ChEBI CHEBI:63545
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PU FA and is the product of alpha-linolenic acid metabolism. ChEBI CHEBI:63545

    • Compound Source:

      icosapentaenoate biosynthesis I (lower eukaryotes) PlantCyc CPD-14392, CPD-14392
      Linum usitatissimum PlantCyc CPD-14392
      Physcomitrella patens PlantCyc CPD-14392

    • Bio Activity:

      a [glycerolipid]-stearidonate + coenzyme A -> stearidonoyl-CoA + a glycerolipid PlantCyc CPD-14392
      malonyl-CoA + stearidonoyl-CoA + H+ -> 3-oxo-icosatetraenoyl-CoA + CO2 + coenzyme A PlantCyc CPD-14392, CPD-14392
      stearidonoyl-CoA + a glycerolipid <- a [glycerolipid]-stearidonate + coenzyme A PlantCyc CPD-14392

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: 1.626
Molar Refractivity: 241.3±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -5.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 95.7±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 681.3±7.0 cm3

Click to predict properties on the Chemicalize site


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