PE(P-18:1(9Z)/18:3(6Z,9Z,12Z)) (CHEM040219)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 20:14:42 UTC
Update Date2016-11-09 01:22:13 UTC
Accession NumberCHEM040219
Identification
Common NamePE(P-18:1(9Z)/18:3(6Z,9Z,12Z))
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Aminoethoxy)[(2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinateGenerator
Chemical FormulaC41H74NO7P
Average Molecular Mass724.017 g/mol
Monoisotopic Mass723.520 g/mol
CAS Registry NumberNot Available
IUPAC Name(2-aminoethoxy)[(2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid
SMILES[H]\C(CCCCCCCC)=C(\[H])CCCCCC\C([H])=C(/[H])OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC
InChI IdentifierInChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,33,36,40H,3-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12+,19-17+,20-18+,26-24+,36-33+/t40-/m1/s1
InChI KeySPQOYUSSQMRMLS-XDNIJKBHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct Parent1-(1Z-alkenyl),2-acylglycerophosphoethanolamines
Alternative Parents
Substituents
  • 1-(1z-alkenyl),2-acylglycerophosphoethanolamine
  • Glycerol vinyl ether
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • 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 Solubility7.8e-05 g/LALOGPS
logP9.04ALOGPS
logP11.17ChemAxon
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 Count38ChemAxon
Refractivity214.21 m³·mol⁻¹ChemAxon
Polarizability88.97 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, Positivesplash10-0006-9010110200-720e069daf0deae8c6d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9021111000-d9f5730302209b7c6abdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9043021000-e057b564f4fba393213dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fu-2290402400-cd3c654241a610fa7d91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-9560300100-488221ce261bb4ed5c73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-9110000000-7dd8c0535e51050dbcd7Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available