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Bovine Rumen Metabolome Database



Showing metabocard for Elaidic acid (RMDB00573)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:58:04
Accession Number RMDB00573
Common Name Elaidic acid
Description An unsaturated fatty acid that is the most widely distributed and abundant fatty acid in nature. It is used commercially in the preparation of oleates and lotions, and as a pharmaceutical solvent. (Stedman, 26th ed)
Synonyms
  1. Elaidate
  2. trans-D9-Octadecenoate
  3. trans-D9-Octadecenoic acid
Chemical IUPAC Name (E)-octadec-9-enoic acid
Chemical Formula C18H34O2
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; alkene
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 282.461
Monoisotopic Molecular Weight 282.255890
Isomeric SMILES CCCCCCCCC=CCCCCCCCC(O)=O
Canonical SMILES CCCCCCCCC=CCCCCCCCC(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID 38213 Link Image
Wikipedia Link Elaidic acid Link Image
METLIN ID 3406 Link Image
PubChem Compound 965 Link Image
PubChem Substance 3978 Link Image
ChEBI ID 27997 Link Image
CAS Registry Number 112-79-8
InChI Identifier InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
Synthesis Reference Vitagliano, Michele. Formation of elaidic acid. Oli, Grassi, Derivati (1967), 111(12), 77-8.
Melting Point (Experimental) 42-44 oC
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.45e-05 mg/mL [MEYLAN,WM et al. (1996)]; 1.21e-04 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 7.68 [Predicted by ALOGPS]; 6.5 [Predicted by PubChem via XLOGP]; 7.73 [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 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum
Low Energy
Download File
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Medium Energy
Download File
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High Energy
Download File
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Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Membrane (Predicted from LogP)
  • Cytoplasm
  • Extracellular
Biofluid Location
  • Rumen
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 12.6 +/- 3.4 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
  1. Wikipedia Link Image