ChemSpider 2D Image | malonyl-CoA methyl ester | C25H40N7O19P3S

malonyl-CoA methyl ester

  • Molecular FormulaC25H40N7O19P3S
  • Average mass867.607 Da
  • Monoisotopic mass867.131226 Da
  • ChemSpider ID28533504

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

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-diphosphahé nicosan-21-oate de méthyle [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[(3-hydroxy-2,2-dimethyl-4,8,13,15-tetraoxo-16-oxa-12-thia-5,9-diazaheptadec-1-yl)oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
malonyl-CoA methyl ester
Methyl 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-diphosphahenicosan- 21-oate 3,5-dioxide [ACD/IUPAC Name]
Methyl-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-diphosphahenicosan- 21-oat-3,5-dioxid [German] [ACD/IUPAC Name]
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
malonyl-coenzyme A methyl ester
  • Miscellaneous

    • Chemical Class:

      An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. ChEBI CHEBI:71244

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: 1.704
Molar Refractivity: 179.0±0.5 cm3
#H bond acceptors: 26
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.80
ACD/LogD (pH 5.5): -10.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 445 Å2
Polarizability: 71.0±0.5 10-24cm3
Surface Tension: 95.9±7.0 dyne/cm
Molar Volume: 461.0±7.0 cm3

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