Hexanoyl-Coenzyme A

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

2,3,4-saturated fatty acyl CoAs

Organic compounds

Lipids and lipid-like molecules

Fatty Acyls

Fatty acyl thioesters

Calculated Property

kind Value Source
logP 0.07 ALOGPS
logS -2.4 ALOGPS
Water Solubility 3.67e+00 g/l ALOGPS
logP -4.9 ChemAxon
IUPAC Name {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name hexanoyl-coenzyme A ChemAxon
Molecular Weight 865.677 ChemAxon
Monoisotopic Weight 865.188373307 ChemAxon
SMILES CCCCCC(=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 C27H46N7O17P3S ChemAxon
InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20+,21-,22+,26+/m0/s1 ChemAxon
InChIKey InChIKey=OEXFMSFODMQEPE-CGSNXLPNSA-N ChemAxon
Polar Surface Area (PSA) 363.63 ChemAxon
Refractivity 190.64 ChemAxon
Polarizability 79.56 ChemAxon
Rotatable Bond Count 24 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

  • Enoyl-CoA hydratase, mitochondrial : in Human