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Bovine Metabolome Database

Showing metabocard for 9,12-Hexadecadienoylcarnitine (BMDB13334)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2010-02-22 11:49:49
Update Date 2011-06-03 10:52:50
Accession Number BMDB13334
Common Name 9,12-Hexadecadienoylcarnitine
Description 9,12-Hexadecadienoylcarnitine is an acylcarnitine with C16:2 fatty acid moiety Acylcarnitine useful in the diagnosis of fatty acid oxidation disorders and differentiation between biochemical phenotypes of medium-chain acyl-CoA dehydrogenase (MCAD) deficiency deficiencyoxidation disorders.(PMID: 12385891)
  1. 9Z,12Z-hexadecadienoylcarnitine
  2. (Z,Z)9,12-hexadecadienoylcarnitine
  3. 9(Z),12(Z)-hexadecadienoylcarnitine
  4. acyl carnitine C16:2
  5. 9,12-Hexadecadienylcarnitine
Chemical IUPAC Name Not Available
Chemical Formula C23H41NO4
Chemical Structure Structure
Chemical Taxonomy
  • Organic
Super Class
Sub Class
  • Mammalian_Metabolite
  • cation; anion; quaternary ammonium salt; carboxylic acid salt; carboxylic acid ester; alkene
  • Endogenous
Average Molecular Weight 395.576
Monoisotopic Molecular Weight 395.303558
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number Not Available
InChI Identifier InChI=1/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 1.55e-05 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 0.54 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Not Available
Not Available
Predicted 13C NMR Spectrum Not Available
Not Available
Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location
  • Rumen
Tissue Location Not Available
Concentrations (Normal)
Biofluid Rumen
Value 0.003 +/- 0.001 uM
Age N/A
Sex N/A
Condition Normal
Comments Not Available
  • The rumen metabolome (in preparation)
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available