Decanoate (N-C10:0) (PAMDB001612)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB001612
Identification
Name: Decanoate (N-C10:0)
Description:Decanoate (n-c10:0) belongs to the class of Carboxylic Acid Salts. These are ionic derivatives of carboxylic acid. (inferred from compound structure)Decanoate (n-c10:0) is invovled in Fatty acid biosynthesis. (KEGG)Decanoic acid, or capric acid, is a saturated fatty acid. Its formula is CH3(CH2)8COOH. Salts and esters of decanoic acid are called decanoates. The term capric acid arises from the Latin capric which pertains to goats due to their olfactory similarities. Capric acid occurs naturally in coconut oil and palm kernel oil, as well as in the milk of various mammals and to a lesser extent in other animal fats. It is used in organic synthesis and industrially in the manufacture of perfumes, lubricants, greases, rubber, dyes, plastics, food additives and pharmaceuticals. Two other acids are named after goats: caproic (C6) and caprylic (C8). Along with decanoic acid, these total 15% in goat milk fat. (WikiPedia)
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Caprinate
  • Caprinic acid
  • Decanoate
  • Decanoic acid
  • Decanoic acid (N-C10:0)
  • N-Caprate
  • N-Capric acid
  • N-Decanoate
  • N-Decanoic acid
Chemical Formula: C10H19O2
Average Molecular Weight: 171.2567
Monoisotopic Molecular Weight: 171.138504852
InChI Key: GHVNFZFCNZKVNT-UHFFFAOYSA-M
InChI:InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
CAS number: Not Available
IUPAC Name:decanoate
Traditional IUPAC Name: decanoate
SMILES:CCCCCCCCCC([O-])=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Medium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Straight chain fatty acid
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility0.056 mg/mLALOGPS
logP4.13ALOGPS
logP3.59ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity60.31 m3·mol-1ChemAxon
Polarizability21.14 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Membrane
Reactions:
Adenosine triphosphate + Coenzyme A + Decanoate (N-C10:0) + Hydrogen ion > Adenosine monophosphate + Decanoyl-CoA (N-C10:0CoA) + Hydrogen ion + Pyrophosphate
acyl carrier protein + Adenosine triphosphate + Decanoate (N-C10:0) > Adenosine monophosphate + Decanoyl-ACP (n-C10:0ACP) + Pyrophosphate
Decanoyl-ACP (n-C10:0ACP) + Water > acyl carrier protein + Decanoate (N-C10:0) + Hydrogen ion
Decanoyl-CoA (N-C10:0CoA) + Water > Coenzyme A + Decanoate (N-C10:0) + Hydrogen ion
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-67cf1821fc2df55ba202View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-3900000000-6f2f9769d9492f327db8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-087b2ae66190f2919c8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-48510a5111ef48546f71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0900000000-21561f718199fa548131View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-6900000000-92aba5152a727532bd78View in MoNA
References
References:
  • Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID27689
HMDB IDNot Available
Pubchem Compound ID4678093
Kegg IDC01571
ChemSpider ID3866366
WikipediaDecanoate
BioCyc IDCPD-3617
EcoCyc IDCPD-3617

Enzymes

Protein Details
• Long-chain-fatty-acid--CoA ligase
General function:
Involved in catalytic activity
Specific function:
Catalyzes the esterification, concomitant with transport, of exogenous long-chain fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids
Gene Name:
fadD
Locus Tag:
PA3299
Molecular weight:
61.7 kDa
Reactions
ATP + a long-chain fatty acid + CoA = AMP + diphosphate + an acyl-CoA.
Protein Details
• Acyl-CoA thioesterase 2
General function:
Involved in acyl-CoA hydrolase activity
Specific function:
Can hydrolyze a broad range of acyl-CoA thioesters. Its physiological function is not known
Gene Name:
tesB
Locus Tag:
PA3942
Molecular weight:
32.9 kDa
Protein Details
• Acyl carrier protein
General function:
Involved in fatty acid biosynthetic process
Specific function:
Carrier of the growing fatty acid chain in fatty acid biosynthesis
Gene Name:
acpP
Locus Tag:
PA2966
Molecular weight:
8.7 kDa

Transporters