hexadecanedioyl-CoA (PAMDB120525)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120525
Identification
Name: hexadecanedioyl-CoA
Description:An acyl-CoA oxoanion that is the pentaanion of hexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • DC16:0- CoA(5−)
  • hexadecanedioyl-CoA
  • hexadecanedioyl-coenzyme A(5−)
Chemical Formula: C37H59N7O19P3S
Average Molecular Weight: 1030.89
Monoisotopic Molecular Weight: 1035.3191
InChI Key: GTCSHNMTNCXODY-CCAJQFMUSA-I
InChI:InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/t25-,30-,31-,32+,36-/m1/s1
CAS number: Not Available
IUPAC Name:3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[15-carboxylatopentadecanoyl]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)CCCCCCCCCCCCCCC(=O)[O-])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 fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a 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 fatty acyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Ribonucleoside 3'-phosphate
  • Pentose-5-phosphate
  • Long-chain fatty acid
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Thia fatty acid
  • Fatty acid
  • Imidolactam
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Amino acid
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Primary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic oxygen compound
  • Organic oxide
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular Framework Aromatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:-5
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass1030.8881ChemAxon
logP4.9918ChemAxon
H-bond acceptors26ChemAxon
H-bond donors5ChemAxon
Rotatable bonds37ChemAxon
PSA469.8100ChemAxon
RO5 violations2ChemAxon
RO3 violations6ChemAxon
Refractivity233.5134ChemAxon
Atoms126ChemAxon
Rings3ChemAxon
Heavy atoms67ChemAxon
Hydrogen atoms59ChemAxon
Heteroatoms30ChemAxon
N/O atoms26ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers5ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers5ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
hexadecanedioyl-CoA + sn-glycerol 3-phosphate → coenzyme A + 1-C16:0-α,ω-dicaboxyl-2-lysophosphatidate
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    CHEBI77085