cyclohexane-1-carbonyl-CoA (PAMDB120193)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120193
Identification
Name: cyclohexane-1-carbonyl-CoA
Description:An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • cyclohexane-1-carbonyl-CoA
  • cyclohexane-1-carbonyl-coenzyme A(4−)
  • cyclohexane-1-formyl-CoA(4−)
  • cyclohexane-1-formyl-coenzyme A(4−)
Chemical Formula: C28H42N7O17P3S
Average Molecular Weight: 873.658
Monoisotopic Molecular Weight: 877.18835
InChI Key: QRSKGVRHSLILFG-TYHXJLICSA-J
InChI:InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Traditional IUPAC Name: Not Available
SMILES:CC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)C1(CCCCC1))COP(=O)(OP(=O)(OCC2(C(OP([O-])(=O)[O-])C(O)C(O2)N4(C3(=C(C(N)=NC=N3)N=C4))))[O-])[O-]
Chemical Taxonomy
Taxonomy DescriptionThis 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.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-substituted imidazole
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • N-acyl-amine
  • Monosaccharide
  • Pyrimidine
  • Fatty amide
  • Phosphoric acid ester
  • Imidolactam
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • a small molecule (CYCLOHEXYLCARBONYL-COA)
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight873.657 g/molPubChem
XLogP3-AA-3.9 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count22 PubChem
Rotatable Bond Count20 PubChem
Exact Mass873.157 g/molPubChem
Monoisotopic Mass873.157 g/molPubChem
Topological Polar Surface Area400 A^2PubChem
Heavy Atom Count56 PubChem
Formal Charge-4 PubChem
Complexity1480 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count5 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
cyclohexane-1-carbonyl-CoA + Hydrogen ion → cyclohex-1-ene-1-carbonyl-CoA
cyclohexane-1-carbonyl-CoA + Water → cyclohexane-1-carboxylate + coenzyme A + Hydrogen ion
Pathways:
  • crotonate fermentation (to acetate and cyclohexane carboxylate)PWY-7401
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI76271
    PUBCHEM25202431
    LIGAND-CPDC09823