PI(18:2(9Z,12Z)/18:0) (CHEM039165)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 15:44:44 UTC
Update Date2016-11-09 01:22:01 UTC
Accession NumberCHEM039165
Identification
Common NamePI(18:2(9Z,12Z)/18:0)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[(2R)-3-[(9E,12E)-Octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1S,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinateGenerator
Chemical FormulaC45H83O13P
Average Molecular Mass863.120 g/mol
Monoisotopic Mass862.557 g/mol
CAS Registry NumberNot Available
IUPAC Name[(2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
SMILES[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40-45,48-52H,3-10,12,14-16,18,20-36H2,1-2H3,(H,53,54)/b13-11+,19-17+/t37-,40?,41-,42?,43?,44?,45-/m1/s1
InChI KeyAXGVJUACAGEWGQ-JXBPAOERSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct ParentPhosphatidylinositols
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol
  • Inositol phosphate
  • Dialkyl phosphate
  • Fatty acid ester
  • Cyclohexanol
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility0.00059 g/LALOGPS
logP7.62ALOGPS
logP10.05ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity231.2 m³·mol⁻¹ChemAxon
Polarizability100.44 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, Positivesplash10-03di-0291163160-eff13e546c27ab3c47dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r2-0093021010-1d95d449c27efe4b9490Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ird-4796233000-29055fbadff3c537ca6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-0090020020-662b6c7cc7fa4d0e11bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2090010000-1b81bd507d4a2baecca3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9040000000-0664d8794b249b822f65Spectrum
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