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Bovine Rumen Metabolome Database



Showing metabocard for 3-Hydroxyhexadecanoylcarnitine (RMDB13336)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2010-02-22 12:02:22
Update Date 2010-04-27 16:41:04
Accession Number RMDB13336
Common Name 3-Hydroxyhexadecanoylcarnitine
Description Not Available
Synonyms
  1. 3-hydroxypalmitoylcarnitine;beta-Hydroxyhexadecanoylcarnitine;b-Hydroxyhexadecanoylcarnitine;b-hydroxypalmitoylcarnitine;beta-hydroxypalmitoylcarnitine
Chemical IUPAC Name Not Available
Chemical Formula C23H45NO5
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
Class
Sub Class
Family
  • Mammalian_Metabolite
Species
  • cation; anion; secondary alcohol; quaternary ammonium salt; carboxylic acid salt; carboxylic acid ester
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 415.607
Monoisotopic Molecular Weight 415.329773
Isomeric SMILES CCCCCCCCCCCCCC(O)CC(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C
Canonical SMILES CCCCCCCCCCCCCC(O)CC(=O)OC(CCC([O-])=O)[N+](C)(C)C
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/C23H45NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h20-21,25H,5-19H2,1-4H3/t20?,21-/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 8.89e-05 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 0.86 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
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 0.006 +/- 0.001 uM
Age N/A
Sex Female
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
  • 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