PE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) (CHEM040145)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 19:58:00 UTC
Update Date2016-11-09 01:22:12 UTC
Accession NumberCHEM040145
Identification
Common NamePE(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC41H72NO7P
Average Molecular Mass722.001 g/mol
Monoisotopic Mass721.505 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy)phosphinic acid
SMILES[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC([H])=C([H])CCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCC)COP(O)(=O)OCCN
InChI IdentifierInChI=1S/C41H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,36,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b7-5+,13-11+,19-17+,22-21+,28-26+,36-33+/t40-/m1/s1
InChI KeyRLLOITCRNQRGJD-BQDYMRNYSA-N
Chemical Taxonomy
ClassificationNot classified
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 Solubility8.2e-05 g/LALOGPS
logP8.9ALOGPS
logP10.81ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.31 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity215.33 m³·mol⁻¹ChemAxon
Polarizability87.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9030100100-6517b1a14690eabccfb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9040001000-1db28b9f19cf8e6db74fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8090011000-fad9d5ca9a4164bda6f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fki-3395704600-06fd4c97a5e1ba805fd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-9551200100-8e809ead680cde34aa68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9100000000-b072dfaf8cf6e3ff8d55Spectrum
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 ID134764204
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available