Record Information
Version1.0
Creation date2010-04-08 22:13:51 UTC
Update date2019-11-26 03:16:27 UTC
Primary IDFDB018655
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameElenaic acid
DescriptionElenaic acid, also known as elenaate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Elenaic acid has been detected, but not quantified in, several different foods, such as fats and oils, fruits, herbs and spices, and olives (Olea europaea). This could make elenaic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Elenaic acid.
CAS Number34422-12-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility14.2 g/LALOGPS
logP0.97ALOGPS
logP-0.15ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.41 m³·mol⁻¹ChemAxon
Polarizability22.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O6
IUPAC name2-[3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
InChI IdentifierInChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)
InChI KeyMQFAJBBHEYTHKF-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)C1=COC(C)C(C=O)C1CC(O)=O
Average Molecular Weight242.2253
Monoisotopic Molecular Weight242.07903818
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxide
  • Aldehyde
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSElenaic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03e9-4970000000-e12897fb6be173739da4Spectrum
Predicted GC-MSElenaic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00a2-7290000000-b320027c89adc476ae71Spectrum
Predicted GC-MSElenaic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSElenaic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0690000000-d1c1eb469c3784b9de152015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1910000000-c9e55b458703a0dfecdf2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-9400000000-0e16d6d80fa20e4409b52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1490000000-4aeac376a04154369fa02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tg-1960000000-f24000a4600d5371d5fb2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-3900000000-91b50701ede3e63fc01a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0490000000-2c3209fbdf754896e6152021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ov-1950000000-8f82d7411f346a515dca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5900000000-dd873a0a1817d45b800f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0190000000-54fe478162dcef99ba992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0l7u-1910000000-33b951837096bfd136d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-5910000000-71e2707540333f2a54a12021-09-22View Spectrum
NMRNot Available
ChemSpider ID163618
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID188234
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39136
CRC / DFC (Dictionary of Food Compounds) IDLMD75-J:LMD75-J
EAFUS IDNot Available
Dr. Duke IDELENOLIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
OliveExpected but not quantifiedNot AvailableDUKE
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Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).