Showing metabocard for Heptanoic acid (BMDB0000666)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:35 UTC
Update Date2020-06-04 21:02:28 UTC
BMDB IDBMDB0000666
Secondary Accession Numbers
  • BMDB00666
Metabolite Identification
Common NameHeptanoic acid
DescriptionHeptanoic acid, also known as enanthic acid or heptylic acid, 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. Heptanoic acid exists as a liquid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Heptanoic acid exists in all eukaryotes, ranging from yeast to humans. Heptanoic acid is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]5-COOHChEBI
Enanthic acidChEBI
Enanthylic acidChEBI
HeptansaeureChEBI
Heptoic acidChEBI
Heptylic acidChEBI
N-Heptanoic acidChEBI
N-Heptoic acidChEBI
N-Heptylic acidChEBI
Oenanthic acidChEBI
Oenanthylic acidChEBI
OenanthsaeureChEBI
EnanthateGenerator
EnanthylateGenerator
HeptoateGenerator
HeptylateGenerator
N-HeptanoateGenerator
N-HeptoateGenerator
N-HeptylateGenerator
OenanthateGenerator
OenanthylateGenerator
HeptanoateGenerator
1-HexanecarboxylateHMDB
1-Hexanecarboxylic acidHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Nameheptanoic acid
Traditional Nameheptanoic acid
CAS Registry Number111-14-8
SMILES
CCCCCCC(O)=O
InChI Identifier
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChI KeyMNWFXJYAOYHMED-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-7.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.82 mg/mLNot Available
LogP2.42SANGSTER (1994)
Predicted Properties
PropertyValueSource
logP2.41ALOGPS
logP2.26ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability15.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Kidney
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
MilkDetected and Quantified0.441 +/- 0.014 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.568 +/- 0.024 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.448 +/- 0.012 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.45 +/- 0.02 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000666
DrugBank IDDB02938
Phenol Explorer Compound IDNot Available
FooDB IDFDB008051
KNApSAcK IDC00053307
Chemspider ID7803
KEGG Compound IDC17714
BioCyc IDCPD-7619
BiGG IDNot Available
Wikipedia LinkHeptanoic_acid
METLIN ID5636
PubChem Compound8094
PDB IDNot Available
ChEBI ID45571
References
Synthesis ReferenceJain, R. K.; Venkatesan, T. K. Heptanoic acid from heptaldehyde. Journal of the Oil Technologists' Association of India (Mumbai, India) (1984), 16(4), 111-12.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
  2. Trimigno A, Munger L, Picone G, Freiburghaus C, Pimentel G, Vionnet N, Pralong F, Capozzi F, Badertscher R, Vergeres G: GC-MS Based Metabolomics and NMR Spectroscopy Investigation of Food Intake Biomarkers for Milk and Cheese in Serum of Healthy Humans. Metabolites. 2018 Mar 23;8(2). pii: metabo8020026. doi: 10.3390/metabo8020026. [PubMed:29570652 ]