Showing metabocard for PIP3(18:1(11Z)/18:1(9Z)) (BMDB0010155)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-10-03 18:00:54 UTC
Update Date2020-05-11 19:50:54 UTC
BMDB IDBMDB0010155
Secondary Accession Numbers
  • BMDB10155
Metabolite Identification
Common NamePIP3(18:1(11Z)/18:1(9Z))
DescriptionPIP3(18:1(11Z)/18:1(9Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
{[(1S,2S,3S)-2,4-dihydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC45H86O22P4
Average Molecular Weight1103.056
Monoisotopic Molecular Weight1102.456122401
IUPAC Name{[(1S,2S,3S)-2,4-dihydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(1S,2S,3S)-2,4-dihydroxy-3-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
InChI Identifier
InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h13,15,18,20,37,40-45,48-49H,3-12,14,16-17,19,21-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/b15-13-,20-18-/t37-,40+,41?,42-,43+,44?,45?/m1/s1
InChI KeyAIVBDSBJKGGXCX-ULYVEOQASA-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
logP4.74ALOGPS
logP9.68ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)0.38ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-7ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area349.1 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity263.82 m³·mol⁻¹ChemAxon
Polarizability114.17 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, Positivesplash10-0uki-9231203250-80179bf17f6cd2dfcc02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-7095724071-8c2ef73e4412ea7a1a74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4019203403-f27eaff9ae9f59e6e011View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-5290100030-23412b3a41da57e4b16fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-9061200010-13b9bf0a5cdb03004208View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9010200000-85688b4b78649fd42e74View 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

Enzymes

Enzyme Details
1. Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 1
General function:
Involved in ARF GTPase activator activity
Specific function:
GTPase-activating protein (GAP) for ADP ribosylation factor 6 (ARF6) required for clathrin-dependent export of proteins from recycling endosomes to trans-Golgi network and cell surface. Required for regulated export of ITGB1 from recycling endosomes to the cell surface and ITGB1-dependent cell migration (By similarity).
Gene Name:
ACAP1
Uniprot ID:
A5PK26
Molecular weight:
82129.0