Showing metabocard for 11,14,15-THETA (BMDB0004694)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:10:21 UTC
Update Date2020-04-22 15:14:04 UTC
BMDB IDBMDB0004694
Secondary Accession Numbers
  • BMDB04694
Metabolite Identification
Common Name11,14,15-THETA
Description11,14,15-THETA, also known as 11,14,15-thet, belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Thus, 11,14,15-theta is considered to be an eicosanoid lipid molecule. 11,14,15-THETA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoic acidChEBI
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosatrienoic acidChEBI
(5Z,8Z,12E)-11,14,15-Trihydroxyicosatrienoic acidChEBI
11,14,15-Trihydroxy-(5Z,8Z,12E)-eicosatrienoic acidChEBI
11,14,15-Trihydroxy-5Z,8Z,12E-eicosatrienoic acidChEBI
11,14,15-Trihydroxyicosatrienoic acidChEBI
(5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoic acidKegg
(5Z,8Z,12E)-11,14,15-Trihydroxyeicosa-5,8,12-trienoateGenerator
(5Z,8Z,12E)-11,14,15-TrihydroxyeicosatrienoateGenerator
(5Z,8Z,12E)-11,14,15-TrihydroxyicosatrienoateGenerator
11,14,15-Trihydroxy-(5Z,8Z,12E)-eicosatrienoateGenerator
11,14,15-Trihydroxy-5Z,8Z,12E-eicosatrienoateGenerator
11,14,15-TrihydroxyicosatrienoateGenerator
(5Z,8Z,12E)-11,14,15-Trihydroxyicosa-5,8,12-trienoateGenerator
11,14,15-THETHMDB
11,14,15-Trihydroxyeicosa-5,8,12-trienoic acidHMDB
11,14,15-Trihydroxyeicosatetraenoic acidHMDB
Chemical FormulaC20H34O5
Average Molecular Weight354.481
Monoisotopic Molecular Weight354.240624198
IUPAC Name(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid
Traditional Name(5Z,8Z,12E)-11,14,15-trihydroxyicosa-5,8,12-trienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC(O)=O
InChI Identifier
InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/b6-4-,10-7-,16-15+
InChI KeyYCFPVUKKIWMCJK-LTCHCNGXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentHydroxyeicosatrienoic acids
Alternative Parents
Substituents
  • Hydroxyeicosatrienoic acid
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • 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
logP4.47ALOGPS
logP3.41ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity103.23 m³·mol⁻¹ChemAxon
Polarizability41.29 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, Positivesplash10-0udr-5593000000-b44c164b1afc4290e62aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-00b9-8310987000-e42844df87dbeaaac7b7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0019000000-5d98b30fc798f154e3cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-8697000000-f2898f6e9aa37eb19701View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05tf-9420000000-4b2f1a462946904efa65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-81208c2a7c484c87062fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-4389000000-3a054cf28c217520eeedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9340000000-315051dfef85d54b3de6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0119000000-54253aeda6e4903c01bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-4339000000-fe248a9e503f326b0181View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9400000000-b63770838f1639e0172eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0019000000-26292874068f05134a76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kbs-3967000000-5212de307caf1623f831View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9530000000-88a46328b37a9b5888f5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004694
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023410
KNApSAcK IDNot Available
Chemspider ID10128354
KEGG Compound IDC14814
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954059
PDB IDNot Available
ChEBI ID34131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available