Methacrylyl-Coenzyme A

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Acyl CoAs

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acyl thioesters

Calculated Property

kind Value Source
logP -0.38 ALOGPS
logS -2.3 ALOGPS
Water Solubility 4.11e+00 g/l ALOGPS
logP -5.6 ChemAxon
IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name methacrylyl-coenzyme A ChemAxon
Molecular Weight 835.608 ChemAxon
Monoisotopic Weight 835.141423115 ChemAxon
SMILES CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon
Molecular Formula C25H40N7O17P3S ChemAxon
InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17+,18-,19+,23+/m0/s1 ChemAxon
InChIKey InChIKey=NPALUEYCDZWBOV-BPJJUHQGSA-N ChemAxon
Polar Surface Area (PSA) 363.63 ChemAxon
Refractivity 181.21 ChemAxon
Polarizability 74.73 ChemAxon
Rotatable Bond Count 21 ChemAxon
H Bond Acceptor Count 17 ChemAxon
H Bond Donor Count 9 ChemAxon
pKa (strongest acidic) 0.83 ChemAxon
pKa (strongest basic) 4.95 ChemAxon
Physiological Charge -4 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Isobutyryl-CoA dehydrogenase, mitochondrial : in Human