4-trans-3-oxo-undecenoyl-CoA (PAMDB120405)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120405
Identification
Name: 4-trans-3-oxo-undecenoyl-CoA
Description:Not Available
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 4E-3-oxo-undecenoyl-CoA
Chemical Formula: C32H48N7O18P3S
Average Molecular Weight: 943.749
Monoisotopic Molecular Weight: 947.2302
InChI Key: XBFQFVLNMJDDNG-DUPKWVSKSA-J
InChI:InChI=1S/C32H52N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-19,21,25-27,31,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-4/b10-9+/t21-,25-,26-,27+,31-/m1/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:CCCCCCC=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(OP(=O)(OCC1(C(OP([O-])(=O)[O-])C(O)C(O1)N3(C2(=C(C(N)=NC=N2)N=C3))))[O-])[O-]
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
  • 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
  • Imidolactam
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Enone
  • Acryloyl-group
  • Imidazole
  • Alpha,beta-unsaturated ketone
  • Azole
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxamide group
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Azacycle
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Carbonyl group
  • Organic nitrogen compound
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Amine
  • Organosulfur compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass943.7480ChemAxon
logP4.2663ChemAxon
H-bond acceptors25ChemAxon
H-bond donors5ChemAxon
Rotatable bonds30ChemAxon
PSA446.7500ChemAxon
RO5 violations2ChemAxon
RO3 violations6ChemAxon
Refractivity209.3749ChemAxon
Atoms109ChemAxon
Rings3ChemAxon
Heavy atoms61ChemAxon
Hydrogen atoms48ChemAxon
Heteroatoms29ChemAxon
N/O atoms25ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds1ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds1ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-hydroxy, 4-trans-undecenoyl-CoA + NAD+ → 4-trans-3-oxo-undecenoyl-CoA + NADH + Hydrogen ion
4-trans-3-oxo-undecenoyl-CoA + coenzyme A → 2-trans-nonenoyl-CoA + acetyl-CoA
Pathways:
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    BioCycCPD-15678