Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:52:32 UTC
Updated at2024-09-11 22:52:33 UTC
NP-MRD IDNP0339648
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheptanoate
DescriptionHeptanoate, also known as enanthate or heptylate, 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. A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. Heptanoate is a very weakly acidic compound (based on its pKa). In humans, heptanoate is involved in atorvastatin action pathway. Outside of the human body, heptanoate has been detected, but not quantified in, several different foods, such as taro, sweet bay, summer savories, sesbania flowers, and fox grapes. heptanoate was first documented in 2006 (PMID: 16141384). This could make heptanoate a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
(7:0)ChEBI
1-HexanecarboxylateChEBI
CH3-[CH2]5-COO(-)ChEBI
EnanthateChEBI
EnanthylateChEBI
Heptanoic acid, ion(1-)ChEBI
HeptoateChEBI
HeptylateChEBI
N-HeptanoateChEBI
N-HeptoateChEBI
N-HeptylateChEBI
OenanthateChEBI
OenanthylateChEBI
1-Hexanecarboxylic acidGenerator
Enanthic acidGenerator
Enanthylic acidGenerator
Heptanoate, ion(1-)Generator
Heptoic acidGenerator
Heptylic acidGenerator
N-Heptanoic acidGenerator
N-Heptoic acidGenerator
N-Heptylic acidGenerator
Oenanthic acidGenerator
Oenanthylic acidGenerator
Heptanoic acidGenerator
Chemical FormulaC7H13O2
Average Mass129.1800 Da
Monoisotopic Mass129.09210 Da
IUPAC Nameheptanoate
Traditional Nameenanthate
CAS Registry NumberNot Available
SMILES
CCCCCCC([O-])=O
InChI Identifier
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1
InChI KeyMNWFXJYAOYHMED-UHFFFAOYSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.45ALOGPS
logP2.26ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.51 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030902
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-7619
BiGG IDNot Available
Wikipedia LinkHeptanoic acid
METLIN IDNot Available
PubChem Compound93052
PDB IDNot Available
ChEBI ID32362
Good Scents IDNot Available
References
General References
  1. Okere IC, McElfresh TA, Brunengraber DZ, Martini W, Sterk JP, Huang H, Chandler MP, Brunengraber H, Stanley WC: Differential effects of heptanoate and hexanoate on myocardial citric acid cycle intermediates following ischemia-reperfusion. J Appl Physiol (1985). 2006 Jan;100(1):76-82. doi: 10.1152/japplphysiol.00255.2005. Epub 2005 Sep 1. [PubMed:16141384 ]