Showing metabocard for PIP(20:3(5Z,8Z,11Z)/16:0) (BMDB0010005)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 17:56:30 UTC
Update Date2020-05-11 19:48:52 UTC
BMDB IDBMDB0010005
Secondary Accession Numbers
  • BMDB10005
Metabolite Identification
Common NamePIP(20:3(5Z,8Z,11Z)/16:0)
DescriptionPIP(20:3(5Z,8Z,11Z)/16:0) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC45H82O16P2
Average Molecular Weight941.083
Monoisotopic Molecular Weight940.507810556
IUPAC Name{[(1R,2R,3S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,2R,3S)-3-{[(2R)-2-(hexadecanoyloxy)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])C\C([H])=C(\[H])CC([H])=C([H])CCCC(=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)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17-18,20,22,25,27,37,40-45,48-51H,3-16,19,21,23-24,26,28-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b18-17-,22-20-,27-25-/t37-,40?,41?,42?,43-,44-,45+/m1/s1
InChI KeyDLVUIKBJUFYAAB-AAYMBZJNSA-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
logP6.57ALOGPS
logP9.56ChemAxon
logS-5.2ALOGPS
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 Count41ChemAxon
Refractivity243.19 m³·mol⁻¹ChemAxon
Polarizability103.51 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, Positivesplash10-000i-3092006016-b9a4dc87b58345259183View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-0095003002-697f01a850b4f49d44ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-5973124111-00e3de6c649f599ac979View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-4097003104-d475d3c9476d669d25f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-9058000001-4cfa685e193834133705View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9011000000-92758ee0837b36106832View 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