Showing metabocard for 18-Carboxy-dinor-LTE4 (BMDB0095946)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:58:39 UTC
Update Date2020-04-22 18:55:05 UTC
BMDB IDBMDB0095946
Secondary Accession Numbers
  • BMDB95946
Metabolite Identification
Common Name18-Carboxy-dinor-LTE4
Description18-Carboxy-dinor-LTE4 belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Thus, 18-carboxy-dinor-lte4 is considered to be an eicosanoid. Based on a literature review a small amount of articles have been published on 18-Carboxy-dinor-LTE4.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Omega-COOH-dinor-lte(,4)HMDB
Chemical FormulaC21H31NO7S
Average Molecular Weight441.538
Monoisotopic Molecular Weight441.182123041
IUPAC Name(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
Traditional Name(4Z,7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxyoctadeca-4,7,9,11-tetraenedioic acid
CAS Registry NumberNot Available
SMILES
N[C@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCC(O)=O)[C@@H](O)CCCC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C21H31NO7S/c22-16(21(28)29)15-30-18(17(23)11-10-14-20(26)27)12-8-6-4-2-1-3-5-7-9-13-19(24)25/h1-2,4-8,12,16-18,23H,3,9-11,13-15,22H2,(H,24,25)(H,26,27)(H,28,29)/b2-1-,6-4+,7-5-,12-8+/t16-,17+,18-/m1/s1
InChI KeyOXCSBZDIZXLXRX-CBAWHTJISA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • S-alkyl-l-cysteine
  • Alpha-amino acid
  • D-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Hydroxy fatty acid
  • Thia fatty acid
  • Fatty acyl
  • Secondary alcohol
  • Amino acid
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.52ALOGPS
logP-0.19ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area158.15 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity120.08 m³·mol⁻¹ChemAxon
Polarizability47.55 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, Positivesplash10-00xv-1119100000-55262482c3c4667acd5fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0006-8500759000-31c773f8df2c7f8e0048View 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, Positivesplash10-05fr-1005900000-b4b6be43b987cd87e393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bn-1419100000-023ed9a04e058585d82bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00g3-4029000000-1c9031b45e84c4c5e3adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-0207900000-cbad47933e9081d722a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-1219000000-4a15a90800247cb7bbd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9302000000-b0d0e357f038327d49e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-0049300000-b39687f029b1e1aec6e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0039100000-271797088ca2c910f882View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01di-4901000000-51399a8f591c0902444fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fkl-2309300000-95cee72d6c2e2b9c5baeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2219000000-5addba8bf0f72999a28fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-4494000000-004e16265207eae7c155View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012607
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029145
KNApSAcK IDNot Available
Chemspider ID30776647
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481489
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available