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Search term: YTGXPYMXYISPEB-SIQRDODDSA-J (Found by InChIKey (full match))
ChemSpider 2D Image | Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosp hinyl]-, 3'-(dihydrogen phosphate), ion(4-) | C45H70N7O19P3S

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosp hinyl]-, 3'-(dihydrogen phosphate), ion(4-)

  • Molecular FormulaC45H70N7O19P3S
  • Average mass1138.061 Da
  • Monoisotopic mass1137.368164 Da
  • ChemSpider ID26331374

  • Charge - Charge

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosp
 hinyl]-, 3'-(dihydrogen phosphate), ion(4-) [ACD/Index Name]
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3α,12α-dihydroxy-5β-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
deoxycholoyl-CoA
deoxycholoyl-CoA tetraanion
deoxycholoyl-CoA(4-)
deoxycholoyl-coenzyme A(4-)
deoxycholyl-CoA(4-)
deoxycholyl-coenzyme A(4-)
  • Miscellaneous

    • Chemical Class:

      A steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. ChEBI CHEBI:58810

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 26
#H bond donors: 12
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -6.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 470 Å2
Polarizability:
Surface Tension:
Molar Volume:

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