PIP(18:1(11Z)/20:3(8Z,11Z,14Z)) (CHEM039281)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 16:16:23 UTC
Update Date2016-11-09 01:22:02 UTC
Accession NumberCHEM039281
Identification
Common NamePIP(18:1(11Z)/20:3(8Z,11Z,14Z))
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC47H84O16P2
Average Molecular Mass967.121 g/mol
Monoisotopic Mass966.523 g/mol
CAS Registry NumberNot Available
IUPAC Name{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(11E)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid
SMILES[H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)C1([H])O)OC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC
InChI IdentifierInChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13-14,16-17,19,22,24,39,42-47,50-53H,3-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11+,16-14+,19-17+,24-22+/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChI KeyFNRVZZIQRKZPPZ-WUXXNSAHSA-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 Solubility0.0048 g/LALOGPS
logP6.73ALOGPS
logP10.09ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area256.04 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity253.51 m³·mol⁻¹ChemAxon
Polarizability107.56 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-00kk-3092106116-ac1609a65c987062e4fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rb-0095004002-025d4354d5ee9025d508Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-5894224111-5ace66673ffc8ec3da8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07f0-3093002103-e1661b604a866508c371Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-8093000001-8dc912b14fb707f17bd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9011000000-52333a7d191adf4b749fSpectrum
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