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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
Data?1563863320
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
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.79731661259
DarkChem[M-H]-152.16531661259
DeepCCS[M+H]+150.23330932474
DeepCCS[M-H]-147.87530932474
DeepCCS[M-2H]-182.21230932474
DeepCCS[M+Na]+156.94430932474
AllCCS[M+H]+154.032859911
AllCCS[M+H-H2O]+150.332859911
AllCCS[M+NH4]+157.432859911
AllCCS[M+Na]+158.432859911
AllCCS[M-H]-152.632859911
AllCCS[M+Na-2H]-153.032859911
AllCCS[M+HCOO]-153.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Elenaic acidCOC(=O)C1=COC(C)C(C=O)C1CC(O)=O2965.2Standard polar33892256
Elenaic acidCOC(=O)C1=COC(C)C(C=O)C1CC(O)=O1707.1Standard non polar33892256
Elenaic acidCOC(=O)C1=COC(C)C(C=O)C1CC(O)=O1832.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Elenaic acid,1TMS,isomer #1COC(=O)C1=COC(C)C(C=O)C1CC(=O)O[Si](C)(C)C1919.5Semi standard non polar33892256
Elenaic acid,1TMS,isomer #2COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)O2001.0Semi standard non polar33892256
Elenaic acid,2TMS,isomer #1COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C2028.3Semi standard non polar33892256
Elenaic acid,2TMS,isomer #1COC(=O)C1=COC(C)C(=CO[Si](C)(C)C)C1CC(=O)O[Si](C)(C)C1902.3Standard non polar33892256
Elenaic acid,1TBDMS,isomer #1COC(=O)C1=COC(C)C(C=O)C1CC(=O)O[Si](C)(C)C(C)(C)C2140.8Semi standard non polar33892256
Elenaic acid,1TBDMS,isomer #2COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)O2242.8Semi standard non polar33892256
Elenaic acid,2TBDMS,isomer #1COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C2445.7Semi standard non polar33892256
Elenaic acid,2TBDMS,isomer #1COC(=O)C1=COC(C)C(=CO[Si](C)(C)C(C)(C)C)C1CC(=O)O[Si](C)(C)C(C)(C)C2298.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Elenaic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-4970000000-e12897fb6be173739da42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Elenaic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00a2-7290000000-b320027c89adc476ae712017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Elenaic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Elenaic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 10V, Positive-QTOFsplash10-004i-0690000000-d1c1eb469c3784b9de152015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 20V, Positive-QTOFsplash10-0bt9-1910000000-c9e55b458703a0dfecdf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 40V, Positive-QTOFsplash10-016r-9400000000-0e16d6d80fa20e4409b52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 10V, Negative-QTOFsplash10-0006-1490000000-4aeac376a04154369fa02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 20V, Negative-QTOFsplash10-05tg-1960000000-f24000a4600d5371d5fb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 40V, Negative-QTOFsplash10-0udi-3900000000-91b50701ede3e63fc01a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 10V, Positive-QTOFsplash10-002f-0490000000-2c3209fbdf754896e6152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 20V, Positive-QTOFsplash10-00ov-1950000000-8f82d7411f346a515dca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 40V, Positive-QTOFsplash10-014i-5900000000-dd873a0a1817d45b800f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 10V, Negative-QTOFsplash10-0006-0190000000-54fe478162dcef99ba992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 20V, Negative-QTOFsplash10-0l7u-1910000000-33b951837096bfd136d32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elenaic acid 40V, Negative-QTOFsplash10-000l-5910000000-71e2707540333f2a54a12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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.. .