Hmdb loader
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-15 09:54:56 UTC
Update Date2021-09-14 15:46:46 UTC
HMDB IDHMDB0010200
Secondary Accession Numbers
  • HMDB10200
Metabolite Identification
Common NameA-12(13)-EpODE
DescriptionA-12(13)-EpODE, also known as α-12(13)-epode, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, a-12(13)-epode is considered to be an octadecanoid. Based on a literature review very few articles have been published on A-12(13)-EpODE.
Structure
Data?1582752796
Synonyms
ValueSource
(Z)-11-[3-[(Z)-Pent-2-enyl]oxiran-2-yl]undec-9-enoateHMDB
(Z)-11-[3-[(Z)-Pent-2-enyl]oxiran-2-yl]undec-9-enoic acidHMDB
12(13)-Epoxy-9Z,15Z-octadecadienoateHMDB
12(13)-Epoxy-9Z,15Z-octadecadienoic acidHMDB
alpha-12(13)-EpODEHMDB
Α-12(13)-epodeHMDB
a-12(13)-EpodeGenerator
Chemical FormulaC18H30O3
Average Molecular Weight294.429
Monoisotopic Molecular Weight294.219494826
IUPAC Name(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
Traditional Name(9Z)-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-
InChI KeyBKKGUKSHPCTUGE-OOHFSOINSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Epoxy fatty acid
  • Heterocyclic fatty acid
  • Unsaturated fatty acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00088 g/LALOGPS
logP5.78ALOGPS
logP5.12ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.99ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity88.04 m³·mol⁻¹ChemAxon
Polarizability36.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+176.97531661259
DarkChem[M-H]-175.92631661259
DeepCCS[M+H]+176.90730932474
DeepCCS[M-H]-174.54930932474
DeepCCS[M-2H]-207.57330932474
DeepCCS[M+Na]+183.00130932474
AllCCS[M+H]+180.532859911
AllCCS[M+H-H2O]+177.532859911
AllCCS[M+NH4]+183.332859911
AllCCS[M+Na]+184.232859911
AllCCS[M-H]-181.232859911
AllCCS[M+Na-2H]-182.532859911
AllCCS[M+HCOO]-184.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
A-12(13)-EpODECC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O3437.2Standard polar33892256
A-12(13)-EpODECC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O2148.1Standard non polar33892256
A-12(13)-EpODECC\C=C/CC1OC1C\C=C/CCCCCCCC(O)=O2303.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
A-12(13)-EpODE,1TMS,isomer #1CC/C=C\CC1OC1C/C=C\CCCCCCCC(=O)O[Si](C)(C)C2312.8Semi standard non polar33892256
A-12(13)-EpODE,1TBDMS,isomer #1CC/C=C\CC1OC1C/C=C\CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C2547.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - A-12(13)-EpODE GC-MS (Non-derivatized) - 70eV, Positivesplash10-02tc-7950000000-dda191945caa8bcf41a72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - A-12(13)-EpODE GC-MS (1 TMS) - 70eV, Positivesplash10-0nbi-9681000000-8d35e03bf69af8748fe32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - A-12(13)-EpODE 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 - A-12(13)-EpODE 10V, Positive-QTOFsplash10-004j-1190000000-bb8282aac00ec43ab3912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 20V, Positive-QTOFsplash10-00o9-8940000000-b135fa64729a06f3ea902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 40V, Positive-QTOFsplash10-0f79-9600000000-672567c696e970d1703e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 10V, Negative-QTOFsplash10-0006-0090000000-c23081a8e977dcc3b3b12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 20V, Negative-QTOFsplash10-002g-2190000000-e076bb9fa0bcd7ba63342017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 40V, Negative-QTOFsplash10-052f-9200000000-e2e1b7799db3058025cf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 10V, Negative-QTOFsplash10-0006-0090000000-20bc933fe6fab9125e272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 20V, Negative-QTOFsplash10-004l-0190000000-6bf4c35e4fa5bfda854f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 40V, Negative-QTOFsplash10-0006-9420000000-73143bde1ecd895ef96a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 10V, Positive-QTOFsplash10-056s-1390000000-4e80aacb73c5e684221d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 20V, Positive-QTOFsplash10-0a6r-9750000000-81b0957230e8b25781ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - A-12(13)-EpODE 40V, Positive-QTOFsplash10-0aru-9200000000-32918c251d41d5f55a892021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000416 +/- 0.000080 uMAdult (>18 years old)Not Specified
Normal
details
BloodDetected and Quantified0.000416 +/- 0.00008 uMAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified0.000468 +/- 0.00067 uMAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112191
KNApSAcK IDNot Available
Chemspider ID17220744
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061061
PDB IDNot Available
ChEBI ID88462
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available