Showing metabocard for 15-KETE (BMDB0010210)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:01:28 UTC
Update Date2020-04-22 15:39:26 UTC
BMDB IDBMDB0010210
Secondary Accession Numbers
  • BMDB10210
Metabolite Identification
Common Name15-KETE
Description15-KETE, also known as 15-oxoete, 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, 15-KETE is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on 15-KETE.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(5Z,8Z,11Z,13E)-15-Ketoeicosa-5,8,11,13-tetraenoic acidChEBI
(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-Eicosatetraenoic acidChEBI
(5Z,8Z,11Z,13E)-15-Oxoeicosa-5,8,11,13-tetraenoic acidChEBI
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acidChEBI
15-oxo-5,8,11-cis-13-trans-EicosatetraenoateChEBI
15-OxoETEChEBI
15-oxo-5,8,11-cis-13-trans-IcosatetraenoateKegg
(5Z,8Z,11Z,13E)-15-Ketoeicosa-5,8,11,13-tetraenoateGenerator
(5Z,8Z,11Z,13E)-15-oxo-5,8,11,13-EicosatetraenoateGenerator
(5Z,8Z,11Z,13E)-15-Oxoeicosa-5,8,11,13-tetraenoateGenerator
(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoateGenerator
15-oxo-5,8,11-cis-13-trans-Eicosatetraenoic acidGenerator
15-oxo-5,8,11-cis-13-trans-Icosatetraenoic acidGenerator
15-oxo-5Z,8Z,11Z,13E-EicosatetraenoateHMDB
15-oxo-5Z,8Z,11Z,13E-Eicosatetraenoic acidHMDB
15-oxo-ETEHMDB
15-Keto-5,8,11,13-eicosatetraenoic acidHMDB
15-KeteChEBI
Chemical FormulaC20H30O3
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
IUPAC Name(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid
Traditional Name15-Oxo-ETE
CAS Registry Number81416-72-0
SMILES
CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+
InChI KeyYGJTUEISKATQSM-USWFWKISSA-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
  • Unsaturated fatty acid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.72ALOGPS
logP5.77ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity100.57 m³·mol⁻¹ChemAxon
Polarizability37.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kg-7590000000-911599180505962308ebView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01du-9352000000-e4e7da6939c625ad4071View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-01b9-0289000000-f17e51ccefc93bab69f1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-01b9-0594000000-565acf0178bd3b119607View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-01b9-0962000000-df808385b0725329323eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-014r-0920000000-c91bf031286952802dc9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-02ti-0900000000-13e1f7d679e949631c34View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-01p9-1900000000-0bd5fa12d13347d41571View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-03di-0900000000-a4d1e07ce34b877f81d3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-000i-2900000000-fa594a5bbf49bdbbca13View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QIT , negativesplash10-01p9-4900000000-75678f0b1f95bf4d2c54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0149000000-0252a1b64c8346b53a40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-4492000000-8442c76e28e4e26e1c05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9840000000-b64ec6a65a4d3257d80fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0049000000-fd00a2666d65f25e67e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-3093000000-20570498bc3216bb54ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9160000000-a4bec589c33555078f2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0029000000-b380dd1484037b8efe89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-2294000000-f636466abde0b65d0018View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9440000000-3ddcfa01c42d0ce3e4aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-1469000000-7050713e316bbdd82f23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uei-5963000000-65c8d5270036e1727fabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9800000000-11ff09d84e3e4009dde4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0010210
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027365
KNApSAcK IDNot Available
Chemspider ID4444287
KEGG Compound IDC04577
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280701
PDB IDNot Available
ChEBI ID15559
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available