OPC6-3-ketoacyl-CoA (PAMDB120340)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB120340
Identification
Name: OPC6-3-ketoacyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C37H54N7O19P3S
Average Molecular Weight: 1025.85
Monoisotopic Molecular Weight: 1029.2721
InChI Key: ADGIRVMSHGGGHU-JYNUABGASA-J
InChI:InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-4/b6-5-/t22?,24?,26-,30-,31-,32+,36-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCC=CCC4(C(=O)CCC(CCCC(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(OC(C(C1OP([O-])(=O)[O-])O)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-])=O)4)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent 3-oxo-acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Ribonucleoside 3'-phosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Imidolactam
  • Phosphoric acid ester
  • Alkyl phosphate
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Tetrahydrofuran
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Carboxamide group
  • Amino acid or derivatives
  • Cyclic ketone
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Oxacycle
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Primary amine
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Alcohol
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors
  • an acyl-CoA (CPD-11524)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight1025.85 g/molPubChem
XLogP3-AA-3.4 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count24 PubChem
Rotatable Bond Count28 PubChem
Exact Mass1025.241 g/molPubChem
Monoisotopic Mass1025.241 g/molPubChem
Topological Polar Surface Area434 A^2PubChem
Heavy Atom Count67 PubChem
Formal Charge-4 PubChem
Complexity1870 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count2 PubChem
Defined Bond Stereocenter Count1 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
OPC4-CoA + acetyl-CoA → OPC6-3-ketoacyl-CoA + coenzyme A
OPC6-3-hydroxyacyl-CoA + NAD+ → OPC6-3-ketoacyl-CoA + NADH + Hydrogen ion
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PUBCHEM44237277