Showing metabocard for PIP(20:3(8Z,11Z,14Z)/18:0) (BMDB0010011)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 17:56:42 UTC
Update Date2020-05-11 19:48:57 UTC
BMDB IDBMDB0010011
Secondary Accession Numbers
  • BMDB10011
Metabolite Identification
Common NamePIP(20:3(8Z,11Z,14Z)/18:0)
DescriptionPIP(20:3(8Z,11Z,14Z)/18:0) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC50H92O18P2
Average Molecular Weight1043.216
Monoisotopic Molecular Weight1042.575890118
IUPAC Name{[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)OC[C@]([H])(COC[C@@]([H])(O)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(52)64-40-42(66-44(53)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h11,13,17,19,22-23,41-42,45-51,54-57H,3-10,12,14-16,18,20-21,24-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b13-11-,19-17-,23-22-/t41-,42+,45?,46?,47?,48-,49-,50+/m1/s1
InChI KeyUCSYXFZNQZOBNC-JLHUKVOLSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Intracellular membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.65ALOGPS
logP9.77ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area285.5 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity269.4 m³·mol⁻¹ChemAxon
Polarizability114.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00p4-9080100700-f8f1d247a060a594c84dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-2093201400-812bd070988b93ac454fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-5791203411-52210e86ec42ac1457acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-9088000400-9dc19c0129e0e6f26275View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-9047000100-3bdcf86d64ebae4e4e4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9012000000-8f1e2e4faf146001364cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Intracellular membrane
  • Membrane
Biospecimen Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available