Showing metabocard for Leukotriene B4 dimethylamide (BMDB0005085)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:15:20 UTC
Update Date2020-04-22 15:15:20 UTC
BMDB IDBMDB0005085
Secondary Accession Numbers
  • BMDB05085
Metabolite Identification
Common NameLeukotriene B4 dimethylamide
DescriptionLeukotriene B4 dimethylamide, also known as LTB4 dimethyl amide or LTB4DMA, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, leukotriene B4 dimethylamide is considered to be an eicosanoid. Based on a literature review very few articles have been published on Leukotriene B4 dimethylamide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
LTB4 Dimethyl amideHMDB
LTB4-DimethylamideHMDB
N,N-Dimethyl-5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraen-1-amideHMDB
[S-[R*,s*-(e,Z,e,Z)]]-5,12-dihydroxy-N,N-dimethyl-6,8,10,14-eicosatetraenamideHMDB
LTB4dMAHMDB
Leukotriene b4 dimethylamideMeSH
Chemical FormulaC22H37NO3
Average Molecular Weight363.5341
Monoisotopic Molecular Weight363.277344055
IUPAC Name(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide
Traditional NameLTB4-dimethylamide
CAS Registry Number83024-92-4
SMILES
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(=O)N(C)C
InChI Identifier
InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8-,16-12+,17-13-/t20-,21-/m1/s1
InChI KeyBBJRTSLPWQUASB-UKODYPNASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Tertiary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
LogP3.493Not Available
Predicted Properties
PropertyValueSource
logP4.84ALOGPS
logP3.77ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)17.72ChemAxon
pKa (Strongest Basic)-0.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity114.6 m³·mol⁻¹ChemAxon
Polarizability43.72 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, Positivesplash10-0005-6579000000-8c934e9462d2d7c37ac6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-9102600000-ee229477075ad4710074View 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, Positivesplash10-01ot-0009000000-998e72a31c1359378401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gxt-5679000000-527bebcda5b12fba53f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9530000000-88c8cb32eeb988974040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-8fb4339f3468eb35a70fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xu-1129000000-0e3ae91fe1d964d01498View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9241000000-5f90e31e4be94fdd9bfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-5845818a3db050661528View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-1239000000-ec456dee5f3047301726View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007c-9274000000-1631deb55769407a4d34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0119000000-33de9f29a7c0db4ef963View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fba-3229000000-3b7b404fcc3d15cfd804View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aos-9220000000-d48f0f349576a05fc4e0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005085
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023624
KNApSAcK IDNot Available
Chemspider ID4446250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283126
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available