3-trans,5-cis-tetradecadienoyl-CoA (PAMDB120563)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120563
Identification
Name: 3-trans,5-cis-tetradecadienoyl-CoA
Description:An acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of (3E,5Z)-tetradecadienoyl-CoA.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (3E,5Z)-tetradeca-3,5-dienoyl-CoA(4−)
  • (3E,5Z)-tetradeca-3,5-dienoyl-coenzyme A(4−)
  • (3E,5Z)-tetradecadienoyl-CoA
  • (3E,5Z)-tetradecadienoyl-coenzyme A(4−)
  • 3-trans,5-cis-tetradecadienoyl-CoA(4−)
  • 3-trans,5-cis-tetradecadienoyl-coenzyme A(4−)
  • megatomoyl-CoA(4−)
  • megatomoyl-coenzyme A(4−)
Chemical Formula: C35H54N7O17P3S
Average Molecular Weight: 969.83
Monoisotopic Molecular Weight: 973.2823
InChI Key: QADUDNMSWUFMGZ-ROGIYNEGSA-J
InChI:InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(3E,5Z)-tetradeca-3,5-dienoyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}
Traditional IUPAC Name: Not Available
SMILES:CCCCCCCCC=CC=CCC(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-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-enoyl 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-enoyl 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 lipid (CPD0-1158)
Physical Properties
State: Not Available
Charge:-4
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight969.83 g/molPubChem
XLogP3-AA-0.7 PubChem
Hydrogen Bond Donor Count5 PubChem
Hydrogen Bond Acceptor Count22 PubChem
Rotatable Bond Count29 PubChem
Exact Mass969.251 g/molPubChem
Monoisotopic Mass969.251 g/molPubChem
Topological Polar Surface Area400 A^2PubChem
Heavy Atom Count63 PubChem
Formal Charge-4 PubChem
Complexity1650 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count5 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count2 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
2-trans,5-cis-tetradecadienoyl-CoA → 3-trans,5-cis-tetradecadienoyl-CoA
3-trans,5-cis-tetradecadienoyl-CoA + Water → Hydrogen ion + (3E,5Z)-tetradecadienoate + coenzyme A
Pathways:
Spectra
Spectra: Not Available
References
References:
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI71586
PUBCHEM25245147