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Record Information
Creation Date2009-07-25 00:01:11 UTC
Update Date2013-02-09 00:29:12 UTC
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S,6R,10R)-Trimethyl-2E-hendecenoyl-CoA
Description(2S,6R,10R)-trimethyl-2E-hendecenoyl-CoA is an acyl-CoA with (2S,6R,10R)-trimethyl-2E-hendecenoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP.
  1. (2,6R,10)-trimethyl-(2E)-undecenoyl-CoA
  2. (2,6R,10)-trimethyl-(2E)-undecenoyl-Coenzyme A
  3. (2E,6R)-2,6,10-trimethylhendecenoyl-CoA
  4. (2E,6R)-2,6,10-trimethylhendecenoyl-Coenzyme A
  5. (2E,6R)-2,6,10-trimethylundecanoyl-CoA
  6. (2E,6R)-2,6,10-trimethylundecanoyl-Coenzyme A
  7. (6R)-trimethyl-trans-2-hendecenoyl-CoA
  8. (6R)-trimethyl-trans-2-hendecenoyl-Coenzyme A
Chemical FormulaC35H56N7O17P3S
Average Molecular Weight971.842
Monoisotopic Molecular Weight971.266623627
IUPAC Name3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,6S)-2,6,10-trimethylundec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,6S)-2,6,10-trimethylundec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
InChI Identifier
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl CoAs
Alternative Parents
  • Coenzyme a or derivatives
  • Purine ribonucleoside diphosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Beta amino acid or derivatives
  • Organic pyrophosphate
  • Monoterpenoid
  • Monosaccharide phosphate
  • Bicyclic monoterpenoid
  • Aromatic monoterpenoid
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Aminopyrimidine
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Primary aromatic amine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Saccharide
  • Heteroaromatic compound
  • Oxolane
  • Imidazole
  • Azole
  • Thiocarboxylic acid ester
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thioether
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Alcohol
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
StatusExpected but not Quantified
  • Endogenous
  • Food
  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane
Physical Properties
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility2.39 mg/mLALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area374.95 Å2ChemAxon
Rotatable Bond Count28ChemAxon
Refractivity223.7 m3·mol-1ChemAxon
Polarizability92.91 Å3ChemAxon
Number of Rings3ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
SpectraNot Available
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB029080
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-9439
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB12470
Metagene LinkHMDB12470
METLIN IDNot Available
PubChem Compound53481417
PDB IDNot Available
ChEBI IDNot Available
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available