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Bovine Metabolome Database



Showing metabocard for Nonadecanoic acid (BMDB00772)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2005-11-16 15:48:42
Update Date 2009-05-05 20:58:16
Accession Number BMDB00772
Common Name Nonadecanoic acid
Description An odd-numbered long chain fatty acid, likely derived from bacterial or plant sources. Nonadecanoic acid has been found in ox fats and vegetable oils. It is also used by certain insects as a phermone.
Synonyms
  1. Nonadecanoate
  2. n-Nonadecanoate
  3. n-Nonadecanoic acid
  4. n-Nonadecylate
  5. n-Nonadecylic acid
  6. Nonadecanoic acid
Chemical IUPAC Name Nonadecanoic acid
Chemical Formula C19H38O2
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
  • Enzyme cofactor
Application
Source
  • Exogenous
Average Molecular Weight 298.504
Monoisotopic Molecular Weight 298.287170
Isomeric SMILES CCCCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES CCCCCCCCCCCCCCCCCCC(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 5738 Link Image
PubChem Compound 12591 Link Image
PubChem Substance 10331206 Link Image
ChEBI ID Not Available
CAS Registry Number 646-30-0
InChI Identifier InChI=1/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
Synthesis Reference Lee, Donald G.; Lamb, Shannon E.; Chang, Victor S. Carboxylic acids from the oxidation of terminal alkenes by permanganate: nonadecanoic acid. Organic Syntheses (1981), 60 11-14.
Melting Point (Experimental) 69.4 oC
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 2.37e-06 mg/mL [MEYLAN,WM et al. (1996)]; 6.79e-05 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 8.42 [Predicted by ALOGPS]; 7.6 [Predicted by PubChem via XLOGP]; 8.44 [MEYLAN,WM & HOWARD,PH (1995)] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
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2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Download Spectrum
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Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Download Spectrum
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Predicted 1H NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Membrane (Predicted from LogP)
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available