ChemSpider 2D Image | 3-hydroxybutyryl-CoA | C25H42N7O18P3S

3-hydroxybutyryl-CoA

  • Molecular FormulaC25H42N7O18P3S
  • Average mass853.623 Da
  • Monoisotopic mass853.151978 Da
  • ChemSpider ID559120

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

3-Hydroxybutanethioate 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-di ;aza-3λ5,5λ5-diphosphaheptadécan-17-yle} [French] [ACD/IUPAC Name]
3-Hydroxybutanoyl-CoA
3-hydroxybutyryl-CoA
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[(3-hydroxy-1-oxobutyl)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-hydroxybutanethioate [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-hydroxybutanthioat [German] [ACD/IUPAC Name]
3HC
3-hydroxybutanoyl-coenzyme a
3-Hydroxybutyryl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:37050 [DBID]
  • Miscellaneous

    • Chemical Class:

      A hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the <element>S</element>-acyl component. ChEBI CHEBI:37050
      A hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. ChEBI CHEBI:37050

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 177.6±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -4.18
ACD/LogD (pH 5.5): -10.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 70.4±0.5 10-24cm3
Surface Tension: 96.2±7.0 dyne/cm
Molar Volume: 454.6±7.0 cm3

Click to predict properties on the Chemicalize site


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