phosphatidyl (3,4) inositol bisphosphate - Moligand™ , CAS No.165883-85-2

CAS: 165883-85-2 Cat. No.: P612814 PubChem CID: 643960

GRADE & PURITY Moligand™

Synonyms

D-myo-Inositol, 1-(2R)-2,3-bis(1-oxohexadecyl)oxypropyl hydrogen phosphate 3,4-bis(dihydrogen phosph | L-alpha-Phosphatidyl-D-myo-inositol 3,4-diphosphate, dipalmitoyl | PtdIns(3,4)P2 | CHEBI:84247 | D-myo-Inositol, 1-[2,3-bis[(1-oxohexadecyl)oxy]propyl h

Storage

Room temperature

Specifications

Sinónimos

D-myo-Inositol, 1-(2R)-2, 3-bis(1-oxohexadecyl)oxypropyl hydrogen phosphate 3, 4-bis(dihydrogen phosph | L-alpha-Phosphatidyl-D-myo-inositol 3, 4-diphosphate, dipalmitoyl | PtdIns(3, 4)P2 | CHEBI:84247 | D-myo-Inositol, 1-[2, 3-bis[(1-oxohexadecyl)oxy]propyl h

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
• InChIKey: HKWJHKSHEWVOSS-OMDJCSNQSA-N
• INCHI: 1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38+,39+,40+,41+/m1/s1
• Isómeros SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
• PubChem CID: 643960

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Glycerophospholipids
      • Subclass Glycerophosphoinositol phosphates
        • Level5 Phosphatidylinositol phosphates
          • Level6 1-phosphatidyl-1D-myo-inositol-3,4-bisphosphates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Glycerophospholipids
• Subclass: Glycerophosphoinositol phosphates
• Intermediate Tree Nodes: Phosphatidylinositol phosphates
• Direct Parent: 1-phosphatidyl-1D-myo-inositol-3,4-bisphosphates
• Alternative Parents: 1-phosphatidyl-1D-myo-inositol-4,5-bisphosphates Phosphatidylinositols Inositol phosphates Monoalkyl phosphates Fatty acid esters Dialkyl phosphates Cyclohexanols Dicarboxylic acids and derivatives Carboxylic acid esters Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Diacylglycerophosphoinositol-4,5-bisphosphate - 1-phosphatidyl-1d-myo-inositol-3,4-bisphosphate - 1-phosphatidyl-1d-myo-inositol-4,5-bisphosphate - Diacylglycerophosphoinositol - Glycerophosphoinositol - Inositol phosphate - Cyclohexanol - Fatty acid ester - Monoalkyl phosphate - Dialkyl phosphate - Fatty acyl - Cyclitol or derivatives - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Dicarboxylic acid or derivatives - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositol-3,4-bisphosphates. These are lipids containing a myo-inositol-3,4-bisphosphate attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.
• External Descriptors: 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 971.000 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 42
• Exact Mass: 970.458 Da
• Monoisotopic Mass: 970.458 Da
• Topological Polar Surface Area: 303.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1