ChemSpider 2D Image | (9Z,12Z)-18-hydroxyoctadecadienoyl-CoA | C39H66N7O18P3S

(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA

  • Molecular FormulaC39H66N7O18P3S
  • Average mass1045.964 Da
  • Monoisotopic mass1045.339844 Da
  • ChemSpider ID34999726

  • 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

(9Z,12Z)-18-Hydroxy-9,12-octadécadiènethioate 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-dioxyd ;o-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadécan-17-yle} (non-preferred name) [French] [ACD/IUPAC Name]
(9Z,12Z)-18-hydroxyoctadecadienoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(9Z,12Z)-18-hydroxy-1-oxo-9,12-octadecadien-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]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} (9Z,12Z)-18-hydroxy-9,12-octadecadienethioate (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}-(9Z,12Z)-18-hydroxy-9,12-octadecadienthioat (non-preferred name) [German] [ACD/IUPAC Name]
(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl-CoA
(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl-coenzyme A
(9Z,12Z)-18-hydroxyoctadecadienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(9Z,12Z)-18-hydroxyoctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
  • Miscellaneous

    • Chemical Class:

      An <locant>omega</locant>-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9<stereo>Z</stereo>,12<stereo>Z</stereo>)-18-hydr oxyoctadecadienoic acid. ChEBI CHEBI:85508
      An omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-18-hydroxyoctadecadienoic acid. ChEBI CHEBI:85508

    • Compound Source:

      Linum usitatissimum PlantCyc CPD-17371
      stigma estolide biosynthesis PlantCyc CPD-17371

    • Bio Activity:

      18-hydroxylinoleoyl-CoA + 1-[18-hydroxyoleyl]-2-lyso-phosphatidate -> 1-[18-hydroxyoeoyl]-2-[18-hydroxy-lioleoyl]-sn-glycerol 3-phosphate + coenzyme A PlantCyc CPD-17371
      18-hydroxylinoleoyl-CoA + tri-acyl estolide -> tetra-acyl estolide + coenzyme A PlantCyc CPD-17371
      linoleoyl-CoA + NADPH + oxygen + H+ -> 18-hydroxylinoleoyl-CoA + NADP+ + H2O PlantCyc CPD-17371

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: 1.632
Molar Refractivity: 242.4±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -6.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 96.1±0.5 10-24cm3
Surface Tension: 70.9±7.0 dyne/cm
Molar Volume: 679.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement