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Human Metabolome Database Version 3.5

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Showing metabocard for Nonadecanoic acid (HMDB00772)

Record Information
Version 3.5
Creation Date 2005-11-16 08:48:42 -0700
Update Date 2013-02-08 17:09:18 -0700
HMDB ID HMDB00772
Secondary Accession Numbers None
Metabolite Identification
Common Name Nonadecanoic acid
Description Nonadecanoic acid is 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.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. N-Nonadecanoate
  2. N-Nonadecanoic acid
  3. N-Nonadecylate
  4. N-Nonadecylic acid
  5. Nonadecanoate
  6. Nonadecanoic acid
Chemical Formula C19H38O2
Average Molecular Weight 298.5038
Monoisotopic Molecular Weight 298.28718046
IUPAC Name nonadecanoic acid
Traditional IUPAC Name nonadecanoic acid
CAS Registry Number 646-30-0
SMILES CCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier InChI=1S/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)
InChI Key ISYWECDDZWTKFF-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Fatty Acids and Conjugates
Sub Class Straight Chain Fatty Acids
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Organic Compounds
  • Straight chain fatty acids(KEGG)
  • Straight chain fatty acids(Lipidmaps)
  • straight-chain saturated fatty acid(ChEBI)
  • very long-chain fatty acid(ChEBI)
Substituents
  • Carboxylic Acid
Direct Parent Straight Chain Fatty Acids
Ontology
Status Expected and Not Quantified
Origin
  • Microbial
  • Endogenous
  • Food
Biofunction
  • Cell signaling
  • Enzyme cofactor
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
Application
  • Nutrients
  • Stabilizers
  • Surfactants and Emulsifiers
Cellular locations
  • Extracellular
  • Membrane (predicted from logP)
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point 69.4 °C Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 6.790E-05 g/L ALOGPS
LogP 8.42 ALOGPS
LogP 7.59 ChemAxon
LogS -6.64 ALOGPS
pKa (strongest acidic) 4.95 ChemAxon
Hydrogen Acceptor Count 2 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 37.3 A2 ChemAxon
Rotatable Bond Count 17 ChemAxon
Refractivity 90.89 ChemAxon
Polarizability 40.78 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
1H NMR Spectrum
MS/MS Spectrum GC-MS
[1H,13C] 2D NMR Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB004043
KNApSAcK ID Not Available
Chemspider ID 12071 Link_out
KEGG Compound ID C16535 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB00772 Link_out
Metagene Link HMDB00772 Link_out
METLIN ID 5738 Link_out
PubChem Compound 12591 Link_out
PDB ID Not Available
ChEBI ID 39246 Link_out
References
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.
Material Safety Data Sheet (MSDS) Not Available
General References Not Available