3-oxo-eicosatrienoyl-CoA (PAMDB120290)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120290
Identification
Name: 3-oxo-eicosatrienoyl-CoA
Description:A 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA
  • (11Z,14Z,17Z)-3-oxoeicosatrienoyl-CoA(4−)
  • (11Z,14Z,17Z)-3-oxoeicosatrienoyl-conezyme A(4−)
  • (11Z,14Z,17Z)-3-oxoicosatrienoyl-conezyme A(4−)
  • 3-keto-(11cis,14cis,17cis)-icosatrienoyl-CoA(4−)
  • 3-keto-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4−)
  • 3-keto-(11Z,14Z,17Z)-icosatrienoyl-CoA(4−)
  • 3-oxo-(11Z,14Z,17Z)-eicosatrienoyl-CoA(4−)
  • 3-oxo-(11Z,14Z,17Z)-icosatrienoyl-coenzyme A(4−)
  • 3-oxo-C20:3(n-3)-CoA(4−)
Chemical Formula: C41H62N7O18P3S
Average Molecular Weight: 1065.958
Monoisotopic Molecular Weight: 1069.3398
InChI Key: DFYFQQXXTCLFNG-UBQHHBPXSA-J
InChI:InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(11Z,14Z,17Z)-3-oxoicosa-11,14,17-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
Traditional IUPAC Name: Not Available
SMILES:CCC=CCC=CCC=CCCCCCCCC(=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 long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent Long-chain 3-oxoacyl 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
  • Alkyl phosphate
  • N-acyl-amine
  • 1,3-dicarbonyl compound
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Monosaccharide
  • Imidolactam
  • Phosphoric acid ester
  • Fatty amide
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Carboxamide group
  • Ketone
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • 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 Not Available
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass1065.9550ChemAxon
logP7.3292ChemAxon
H-bond acceptors25ChemAxon
H-bond donors5ChemAxon
Rotatable bonds37ChemAxon
PSA446.7500ChemAxon
RO5 violations3ChemAxon
RO3 violations6ChemAxon
Refractivity251.6899ChemAxon
Atoms132ChemAxon
Rings3ChemAxon
Heavy atoms70ChemAxon
Hydrogen atoms62ChemAxon
Heteroatoms29ChemAxon
N/O atoms25ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds3ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds3ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
3-oxo-eicosatrienoyl-CoA + NADH-P-OR-NOP + Hydrogen ion → 3-hydroxy-eicosatrienoyl-CoA + NAD-P-OR-NOP
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI74054