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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:30:11 UTC
Update Date2022-03-07 02:56:05 UTC
HMDB IDHMDB0039136
Secondary Accession Numbers
  • HMDB39136
Metabolite Identification
Common 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.
Structure
Thumb
Synonyms
ValueSource
ElenaateGenerator
3-Formyl-3,4-dihydro-5-(methoxycarbonyl)-2-methyl-2H-pyran-4-acetic acid, 9ciHMDB
Elenolic acidHMDB
2-[3-Formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetateGenerator
Chemical FormulaC11H14O6
Average Molecular Weight242.2253
Monoisotopic Molecular Weight242.07903818
IUPAC Name2-[3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
Traditional Nameelenolic acid
CAS Registry Number34422-12-3
SMILES
COC(=O)C1=COC(C)C(C=O)C1CC(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point408.90 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility91050 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.220 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018655
KNApSAcK IDNot Available
Chemspider ID163618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound188234
PDB IDNot Available
ChEBI ID174252
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1700831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .