ChemSpider 2D Image | trans-4-carboxybut-2-enoyl-CoA(5-) | C26H35N7O19P3S

trans-4-carboxybut-2-enoyl-CoA(5-)

  • Molecular FormulaC26H35N7O19P3S
  • Average mass874.581 Da
  • Monoisotopic mass874.094849 Da
  • ChemSpider ID26330726

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(9R,20E) 3,5-Dioxyde de 1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tétrahydro-2-furanyl]-9-hydroxy-8,8-diméthyl-10,14,19-trioxo-3,5-dioxydo-2,4,6-trioxa-18-thia-11,15-diaza -3,5-diphosphatricos-20-én-23-oate [French] [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat ricos-20-en-23-oat-3,5-dioxid [German] [ACD/IUPAC Name]
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydro-2-furanyl]-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat ricos-20-en-23-oate 3,5-dioxide [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2E)-4-carboxy-1-oxo-2-buten-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrogen phosphate), ion(5-) [ACD/Index Name]
trans-4-carboxybut-2-enoyl-CoA(5-)
(E)-glutaconyl-CoA
(2E)-4-carboxybut-2-enoyl-CoA
(2E)-glutaconyl-CoA
(E)-glutaconyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-4-carboxylatobut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:57353 [DBID]
  • Miscellaneous

    • Chemical Class:

      Pentaanion of trans-4-carboxybut-2-enoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. ChEBI CHEBI:57353

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: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.78
ACD/LogD (pH 5.5): -11.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 470 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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