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 Stearic acid (RMDB00827)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:58:19
Accession Number RMDB00827
Common Name Stearic acid
Description Stearic acid, also called octadecanoic acid, is one of the useful types of saturated fatty acids that comes from many animal and vegetable fats and oils. It is a waxy solid, and its chemical formula is CH3(CH2)16COOH. Its name comes from the Greek word stear, which means tallow. Its IUPAC name is octadecanoic acid. -- Wikipedia
Synonyms
  1. 1-Heptadecanecarboxylate
  2. 1-Heptadecanecarboxylic acid
  3. Octadecanoate
  4. Octadecanoic acid
  5. Stearate
  6. Stearex Beads
  7. Stearic acid
  8. Stearic acid Cherry
  9. Stearophanate
  10. Stearophanic acid
  11. n-Octadecanoate
  12. n-Octadecanoic acid
Chemical IUPAC Name Octadecanoic acid
Chemical Formula C18H36O2
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
Application
Source
  • Endogenous
Average Molecular Weight 284.477
Monoisotopic Molecular Weight 284.271515
Isomeric SMILES CCCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES CCCCCCCCCCCCCCCCCC(O)=O
KEGG Compound ID C01530 Link Image
BioCyc ID STEARIC_ACID Link Image
BiGG ID 37799 Link Image
Wikipedia Link Stearic acid Link Image
METLIN ID 189 Link Image
PubChem Compound 5281 Link Image
PubChem Substance 689105 Link Image
ChEBI ID 28842 Link Image
CAS Registry Number 57-11-4
InChI Identifier InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
Synthesis Reference Not Available
Melting Point (Experimental) 68.8 oC
Experimental Water Solubility 0.000597 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)] Source: PhysProp
Predicted Water Solubility 6.61e-05 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity 8.23 [SANGSTER (1993)] Source: PhysProp
Predicted LogP/Hydrophobicity 8.02 [Predicted by ALOGPS]; 7 [Predicted by PubChem via XLOGP] 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 1E7I Link Image
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
Low Energy
Download File
Show Experimental Conditions Link Image
Medium Energy
Download File
Show Experimental Conditions Link Image
High Energy
Download File
Show Experimental Conditions Link Image
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 185.6 +/- 27.1 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
  1. Wikipedia Link Image