ChemSpider 2D Image | 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-3lambda~5~,5lambda~5~- diphosphaheptadecan-17-yl} (2E,13Z,16Z,19Z,22Z,25Z)-2,13,16,19,22,25-octacosahexaenethioate | C49H78N7O17P3S

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,13Z,16Z,19Z,22Z,25Z)-2,13,16,19,22,25-octacosahexaenethioate

  • Molecular FormulaC49H78N7O17P3S
  • Average mass1162.167 Da
  • Monoisotopic mass1161.438721 Da
  • ChemSpider ID30786043

  • 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,13Z,16Z,19Z,22Z,25Z)-2,13,16,19,22,25-Octacosahexaènethioate 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]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E,13Z,16Z,19Z,22Z,25Z)-1-oxo-2,13,16,19,22,25-octacosahexaen-1-yl]thio]ethyl]amino]propyl]amino]butoxy]phosphiny l]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,13Z,16Z,19Z,22Z,25Z)-2,13,16,19,22,25-octacosahexaenethioate [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,13Z,16Z,19Z,22Z,25Z)-2,13,16,19,22,25-octacosahexaenthioat [German] [ACD/IUPAC Name]
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA
(2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosph
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • 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>,13<stereo>Z</stereo>,16<stereo>Z</stereo>,19<ste reo>Z</stereo>,22<stereo>Z</stereo>,25<stereo>Z</stereo>)-octacosahexaenoic acid. ChEBI CHEBI:76653
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. ChEBI CHEBI:76653

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 287.4±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 6.66
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 418 Å2
Polarizability: 113.9±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 841.2±7.0 cm3

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