ChemSpider 2D Image | 3-hydroxypristanoyl-CoA | C40H72N7O18P3S

3-hydroxypristanoyl-CoA

  • Molecular FormulaC40H72N7O18P3S
  • Average mass1064.022 Da
  • Monoisotopic mass1063.386719 Da
  • ChemSpider ID27471342

  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

3-Hydroxy-2,6,10,14-tétraméthylpentadécanethioate 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]
3-hydroxypristanoyl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-2,6,10,14-tetramethyl-1-oxopentadecyl)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} 3-hydroxy-2,6,10,14-tetramethylpentadecanethioate [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}-3-hydroxy-2,6,10,14-tetramethylpentadecanthioat [German] [ACD/IUPAC Name]
3-hydroxy-2,6,10,14-tetramethylpentadecanoyl-CoA
3-hydroxy-2,6,10,14-tetramethylpentadecanoyl-coenzyme A
3-hydroxypristanoyl-coenzyme A
3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-hydroxy-2,6,10,14-tetramethylpentadecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} dihydrogen diphosphate)

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

CHEBI:63914 [DBID]
  • Miscellaneous

    • Chemical Class:

      A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypristanic acid. ChEBI CHEBI:63914

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: 1.631
Molar Refractivity: 246.0±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 3
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -5.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 97.5±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 691.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement