ChemSpider 2D Image | (S)-3-Hydroxyhexanoyl-CoA | C27H46N7O18P3S

(S)-3-Hydroxyhexanoyl-CoA

  • Molecular FormulaC27H46N7O18P3S
  • Average mass881.677 Da
  • Monoisotopic mass881.183289 Da
  • ChemSpider ID10140154

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-3-Hydroxyhexanethioate 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} [French] [ACD/IUPAC Name]
(S)-3-Hydroxyhexanoyl-CoA
79171-47-4 [RN]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3R)-3-hydroxy-4-[[3-[[2-[[(3S)-3-hydroxy-1-oxohexyl]thio]ethyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phospha te) [ACD/Index Name]
Coenzyme A, S-[(3S)-3-hydroxyhexanoate]
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)-3-hydroxyhexanethioate [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)-3-hydroxyhexanthioat [German] [ACD/IUPAC Name]
(S)-3-hydroxycaproyl-CoA
(S)-3-hydroxycaproyl-coenzyme A
(S)-Hydroxyhexanoyl-CoA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28276 [DBID]
  • Miscellaneous

    • Chemical Class:

      A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (<stereo>S</stereo>)-3-hydroxyhexanoyl-CoA. ChEBI CHEBI:28276
      A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexanoyl-CoA. ChEBI CHEBI:28276

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 186.9±0.5 cm3
#H bond acceptors: 25
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.11
ACD/LogD (pH 5.5): -9.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 439 Å2
Polarizability: 74.1±0.5 10-24cm3
Surface Tension: 90.5±7.0 dyne/cm
Molar Volume: 486.6±7.0 cm3

Click to predict properties on the Chemicalize site


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