ChemSpider 2D Image | (3S,7Z)-3-hydroxyhexadecenoyl-CoA | C37H64N7O18P3S

(3S,7Z)-3-hydroxyhexadecenoyl-CoA

  • Molecular FormulaC37H64N7O18P3S
  • Average mass1019.926 Da
  • Monoisotopic mass1019.324158 Da
  • ChemSpider ID58145687

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,7Z)-3-Hydroxy-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]
(3S,7Z)-3-hydroxyhexadecenoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(3S,7Z)-3-hydroxy-1-oxo-7-hexadecen-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dih ydrogen 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} (3S,7Z)-3-hydroxy-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}-(3S,7Z)-3-hydroxy-7-hexadecenthioat (non-preferred name) [German] [ACD/IUPAC Name]
(3S,7Z)-3-hydroxyhexadecenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S,7Z)-3-hydroxyhexadec-7-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3S-hydroxy-7Z-hexadecenoyl-CoA
  • 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 (3<stereo>S</stereo>,7<stereo>Z</stereo>)-3-hydroxyhexadecenoic acid. ChEBI CHEBI:88087
      An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,7Z)-3-hydroxyhexadecenoic acid. ChEBI CHEBI:88087

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: 11
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 1.75
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: 439 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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