Leukotriene D4 (CHEM035492)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:48:53 UTC
Update Date2016-11-09 01:21:19 UTC
Accession NumberCHEM035492
Identification
Common NameLeukotriene D4
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(5S,6R,7E,9E,11E,14E)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11E,14E)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11E,14E)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC25H40N2O6S
Average Molecular Mass496.660 g/mol
Monoisotopic Mass496.261 g/mol
CAS Registry Number73836-78-9
IUPAC Name(5S,6R,7E,9E,11E,14E)-6-({2-amino-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11E,14E)-6-{[2-amino-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(SCC([H])(N)C(O)=NCC(O)=O)[C@@]([H])(O)CCCC(O)=O
InChI IdentifierInChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6+,10-9+,12-11+,16-13+/t20?,21-,22+/m0/s1
InChI KeyYEESKJGWJFYOOK-JYDLFNMDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentLeukotrienes
Alternative Parents
Substituents
  • Leukotriene
  • Hydroxyeicosatetraenoic acid
  • Alpha-dipeptide
  • Alpha peptide
  • Long-chain fatty acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid or derivatives
  • Hydroxy fatty acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Unsaturated fatty acid
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Primary amine
  • Primary aliphatic amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP1.15ALOGPS
logP1.47ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.23ChemAxon
pKa (Strongest Basic)9.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.44 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity140.94 m³·mol⁻¹ChemAxon
Polarizability56.21 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-4103900000-7533869faaff292821f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9202100000-f0258aad880858d41a59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9001000000-7871ad33e898a45d3462Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9t-0203900000-26fadc9296ecde86deb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fai-1429100000-7f71783c0c128e2b4cf0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h90-5911000000-07e316ce5cd008b74e42Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID50989807
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available