We are currently updating the database - data may be missing for the next 10 minutes. We apologize for any inconvenience.

Bovine Rumen Metabolome Database



Showing metabocard for Pentadecanoic acid (RMDB00826)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:58:17
Accession Number RMDB00826
Common Name Pentadecanoic acid
Description A fatty acid of exogenous (primarily ruminant) origin. Many "odd" length long chain amino acids are derived from the consumption of dairy fats (milk and meat). Pentadecanoic acid constitutes 1.05% of milk fat and 0.43% of ruminant meat fat. The content of heptadecanoic acid in the subcutaneous adipose tissue of humans appears to be a good biological marker of long-term milk fat intake in free-living individuals in populations with high consumption of dairy products. (PMID 9701185; PMID 11238766)
Synonyms
  1. Pentadecanoate
  2. Pentadecyclate
  3. Pentadecyclic acid
  4. n-Pentadecanoate
  5. n-Pentadecanoic acid
  6. n-Pentadecylate
  7. n-Pentadecylic acid
  8. pentadecanoic acid
Chemical IUPAC Name Pentadecanoic acid
Chemical Formula C15H30O2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Organic acids
Class
  • Fatty Acids
Sub Class
  • Long chain fatty acids
Family
  • Mammalian_Metabolite
Species
  • carboxylic acid
Biofunction
  • Signalling
Application
Source
  • Exogenous
Average Molecular Weight 242.398
Monoisotopic Molecular Weight 242.224579
Isomeric SMILES CCCCCCCCCCCCCCC(O)=O
Canonical SMILES CCCCCCCCCCCCCCC(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID 215864 Link Image
Wikipedia Link Not Available
METLIN ID 5789 Link Image
PubChem Compound 13849 Link Image
PubChem Substance 854370 Link Image
ChEBI ID Not Available
CAS Registry Number 1002-84-2
InChI Identifier InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Synthesis Reference Not Available
Melting Point (Experimental) 52.3 oC
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 0.00032 mg/mL [MEYLAN,WM et al. (1996)]; 3.34e-04 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 6.65 [Predicted by ALOGPS]; 5.7 [Predicted by PubChem via XLOGP]; 6.47 [MEYLAN,WM & HOWARD,PH (1995)] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
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 PDB File Show
Experimental PDB Structure
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
Show Peaklist
Predicted 13C NMR Spectrum Show Image
Show Peaklist
Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Membrane
  • Cytoplasm
  • Extracellular
Biofluid Location
  • Cow_Milk
  • Rumen
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 1.5 +/- 0.3 uM
Age N/A
Sex N/A
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