Showing metabocard for Leukotriene E3 (BMDB0002355)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:54:29 UTC
Update Date2020-04-22 15:10:46 UTC
BMDB IDBMDB0002355
Secondary Accession Numbers
  • BMDB02355
Metabolite Identification
Common NameLeukotriene E3
DescriptionLeukotriene E3, also known as LTE3, 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, leukotriene E3 is considered to be an eicosanoid. Based on a literature review a significant number of articles have been published on Leukotriene E3.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
14,15-Dihydro-leukotriene e4ChEBI
14,15-Dihydro-lte4ChEBI
LTE3ChEBI
(5S,6R,7E,9E,11Z)-6-[[(2R)-2-Amino-2-carboxyethyl]thio]-5-hydroxy-7,9,11-eicosatrienoateHMDB
(5S,6R,7E,9E,11Z)-6-[[(2R)-2-Amino-2-carboxyethyl]thio]-5-hydroxy-7,9,11-eicosatrienoic acidHMDB
[5S-[5R*,6S*(s*),7E,9E,11Z]]-6-[(2-amino-2-carboxyethyl)thio]-5-hydroxy-7,9,11-eicosatrienoateHMDB
[5S-[5R*,6S*(s*),7E,9E,11Z]]-6-[(2-amino-2-carboxyethyl)thio]-5-hydroxy-7,9,11-eicosatrienoic acidHMDB
Chemical FormulaC23H39NO5S
Average Molecular Weight441.624
Monoisotopic Molecular Weight441.254894053
IUPAC Name(5S,6R,7E,9E,11Z)-6-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxyicosa-7,9,11-trienoic acid
Traditional Nameleukotriene E3
CAS Registry Number79494-05-6
SMILES
CCCCCCCC\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
InChI KeyKRTWHKZMWCZCIK-VRZYSOTLSA-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
  • L-cysteine-s-conjugate
  • Cysteine or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Hydroxy fatty acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Unsaturated fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • Amine
  • 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
logP1.7ALOGPS
logP2.38ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.39ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.85 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity126.5 m³·mol⁻¹ChemAxon
Polarizability52.54 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, Positivesplash10-00dl-8109100000-968c43e73de471d06bf5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-000f-9513147000-f368586365d65d23a53fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05i0-1006900000-561084e1c95e0584de51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0077-2629200000-97861a43d70e4a6f80c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bl-8139000000-bb833ddd51dbd9261effView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-0206900000-1104f81b48b60d56a0fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-1329000000-551e21502df8833c7b09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9311000000-5d0c7d05d8ec240850b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fkc-0209200000-737160c7902cf6ba5bcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-2905200000-23dfd6b1c89f93497b7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-5900000000-2b5d912b3d037afc8a45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0004900000-dc30126e48fda8b4dc15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0119000000-9a026786c2ba9bba1e4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-8395000000-e6bdac925338f1d8a88dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002355
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022976
KNApSAcK IDNot Available
Chemspider ID4944898
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440643
PDB IDNot Available
ChEBI ID74018
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available