ChemSpider 2D Image | trans-2,3-didehydroadipoyl-CoA | C27H42N7O19P3S

trans-2,3-didehydroadipoyl-CoA

  • Molecular FormulaC27H42N7O19P3S
  • Average mass893.644 Da
  • Monoisotopic mass893.146912 Da
  • ChemSpider ID21865675

  • 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)-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-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracos -20-en-24-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R,20E)-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-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracos -20-en-24-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide (9R,20E) 3,5-dioxyde de 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-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza- 3,5-diphosphatétracos-20-én-24-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2E)-5-carboxy-1-oxo-2-penten-1-yl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydroge n phosphate) [ACD/Index Name]
trans-2,3-didehydroadipoyl-CoA
(4E)-6-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-6-oxohex-4-
(9R,20E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracos-20-en-24-oic acid 3,5-dioxide (non-preferred name)
(E)-3,4-dehydroadipoyl-CoA
2,3-dehydroadipyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-5-carboxypent-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of <stereo>trans</stereo>-2,3-didehydroadipic acid. ChEBI CHEBI:49295
      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2,3-didehydroadipic acid. ChEBI CHEBI:49295

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: 1.703
Molar Refractivity: 187.9±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: -3.56
ACD/LogD (pH 5.5): -11.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 95.2±7.0 dyne/cm
Molar Volume: 484.6±7.0 cm3

Click to predict properties on the Chemicalize site


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