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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2006-08-13 05:57:54 UTC
Update Date2019-07-23 05:45:54 UTC
HMDB IDHMDB0003850
Secondary Accession Numbers
  • HMDB03850
Metabolite Identification
Common Name1-Phosphatidyl-1D-myo-inositol 3-phosphate
Description1-Phosphatidyl-1D-myo-inositol 3-phosphate is a substrate for FYVE finger-containing phosphoinositide kinase and Neutrophil cytosol factor 4.
Structure
Data?1563860754
Synonyms
ValueSource
1-Phosphatidyl-1D-myo-inositol 3-phosphoric acidGenerator
Phosphatidylinositol 3-phosphateHMDB
PtdINS3pHMDB
Phosphatidylinositol 3-monophosphateHMDB
Chemical FormulaC11H20O16P2
Average Molecular Weight470.2144
Monoisotopic Molecular Weight470.022657616
IUPAC Name(2R)-2-({[hydroxy({[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy})phosphoryl]oxy}methyl)butanedioic acid
Traditional Name(2R)-2-[({hydroxy[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxyphosphoryl}oxy)methyl]butanedioic acid
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H](OP(O)(=O)OC[C@@H](CC(O)=O)C(O)=O)[C@@H]1O
InChI Identifier
InChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1
InChI KeyYKMGQFUXYYTRLF-SLJXNWFNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Cyclohexanol
  • Monoalkyl phosphate
  • Dialkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility24.2 g/LALOGPS
logP-1.6ALOGPS
logP-4.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area278.04 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.63 m³·mol⁻¹ChemAxon
Polarizability36.85 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9435800000-20b98725dd32a066ce96JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00di-4171439000-170048f5603381abd85dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0un9-2321900000-465a728b8ebbd4c60bc4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9801100000-f7ed730835b2177c3826JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0012-8920000000-bdd0ea1a0d8a052bd271JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00p0-3014900000-487db5edd9cc11fd0104JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9214300000-da55c482aa9497a13016JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1b9fc39dc0e9a82537c0JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue Locations
  • Skeletal Muscle
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023237
KNApSAcK IDNot Available
Chemspider ID5256742
KEGG Compound IDC04549
BioCyc IDNot Available
BiGG ID44024
Wikipedia LinkNot Available
METLIN ID6985
PubChem Compound6857403
PDB IDNot Available
ChEBI ID17283
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Buj-Bello A, Furling D, Tronchere H, Laporte J, Lerouge T, Butler-Browne GS, Mandel JL: Muscle-specific alternative splicing of myotubularin-related 1 gene is impaired in DM1 muscle cells. Hum Mol Genet. 2002 Sep 15;11(19):2297-307. [PubMed:12217958 ]

Enzymes

General function:
Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 1,4-bisphosphate.
Gene Name:
INPP4B
Uniprot ID:
O15327
Molecular weight:
104737.105
General function:
Involved in binding
Specific function:
Catalytic subunit of the PI3K complex. Involved in the transport of lysosomal enzyme precursors to lysosomes
Gene Name:
PIK3C3
Uniprot ID:
Q8NEB9
Molecular weight:
101548.6
General function:
Involved in phosphatidyl-inositol-4,5-bisphosphate 4-ph
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 3,4-bisphosphate, inositol 1,3,4-trisphosphate and inositol 3,4-bisphosphate.
Gene Name:
INPP4A
Uniprot ID:
Q96PE3
Molecular weight:
109954.68