ChemSpider 2D Image | (2S)-methylsuccinyl-CoA | C26H42N7O19P3S

(2S)-methylsuccinyl-CoA

  • Molecular FormulaC26H42N7O19P3S
  • Average mass881.633 Da
  • Monoisotopic mass881.146912 Da
  • ChemSpider ID30791377

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-methylsuccinyl-CoA
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadoco san-22-oic acid 3,5-dioxide [ACD/IUPAC Name]
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadoco san-22-säure-3,5-dioxid [German] [ACD/IUPAC Name]
Acide (9R,20S) 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-8,8,20-triméthyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-di aza-3,5-diphosphadocosan-22-oïque [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[(3R)-4-[[3-[[2-[[(2S)-3-carboxy-2-methyl-1-oxopropyl]thio]ethyl]amino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-, 3'-(dihydrog en phosphate) [ACD/Index Name]
(2S)-methylsuccinyl-coenzyme A
methylsuccinyl-CoA
Methylsuccinyl-coenzyme A
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2<stereo>S</stereo>)-methylsuccinic acid. ChEBI CHEBI:81672
      An acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2S)-methylsuccinic acid. ChEBI CHEBI:81672

    • Compound Source:

      crotonyl-CoA/ethylmalonyl-CoA/hydroxybutyryl-CoA cycle (engineered) PlantCyc CPD-9407
      Linum usitatissimum PlantCyc CPD-9407

    • Bio Activity:

      (2R)-ethylmalonyl-CoA -> (2S)-methylsuccinyl-CoA PlantCyc CPD-9407
      (2S)-methylsuccinyl-CoA + oxygen -> 2-methylfumaryl-CoA + hydrogen peroxide PlantCyc CPD-9407

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: 1.712
Molar Refractivity: 183.1±0.5 cm3
#H bond acceptors: 26
#H bond donors: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.74
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): -12.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 456 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 97.0±7.0 dyne/cm
Molar Volume: 467.8±7.0 cm3

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