ChemSpider 2D Image | (7Z)-3-oxohexadecenoyl-CoA | C37H62N7O18P3S

(7Z)-3-oxohexadecenoyl-CoA

  • Molecular FormulaC37H62N7O18P3S
  • Average mass1017.911 Da
  • Monoisotopic mass1017.308472 Da
  • ChemSpider ID58145688

  • 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

(7Z)-3-Oxo-7-hexadécènethioate 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} (non-preferred name) [French] [ACD/IUPAC Name]
(7Z)-3-oxohexadecenoyl-CoA
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(7Z)-1,3-dioxo-7-hexadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen p hosphate) [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} (7Z)-3-oxo-7-hexadecenethioate (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}-(7Z)-3-oxo-7-hexadecenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(7Z)-3-ketohexadecenoyl-CoA
(7Z)-3-ketohexadecenoyl-coenzyme A
(7Z)-3-oxohexadecenoyl-coenzyme A
3-oxo-7Z-hexadecenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(7Z)-3-oxohexadec-7-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
  • Miscellaneous

    • Chemical Class:

      A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7<stereo>Z</stereo>)-3-oxohexadecenoic acid. ChEBI CHEBI:88090
      A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-3-oxohexadecenoic acid. ChEBI CHEBI:88090

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: 1.640
Molar Refractivity: 233.0±0.5 cm3
#H bond acceptors: 25
#H bond donors: 10
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -5.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 435 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 646.5±7.0 cm3

Click to predict properties on the Chemicalize site


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