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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (80) Show 80 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 15:16:34 UTC

Update Date

2021-09-16 15:27:29 UTC

HMDB ID

HMDB0004249

Secondary Accession Numbers

HMDB04249

Metabolite Identification

Common Name

Phosphatidylinositol-3,4,5-trisphosphate

Description

Phosphatidylinositol (3,4,5)-trisphosphate (PtdIns(3,4,5)P3) commonly abbreviated to PIP3 is the product of the class I phosphoinositide 3-kinases (PI 3-kinases) activity on phosphatidylinositol (4,5)-bisphosphate. PtdIns(3,4,5)P3 is dephophosphorylated by the phosphatase, PTEN on the 3 position and by SHIPs (SH2-containing inositol phosphatase) on the 5' position of the inositol ring.

The PH domain in a number of proteins binds to PtdIns(3,4,5)P3. Such proteins include Akt/PKB, PDK1, Btk1 and ARNO. The generation of PtdIns(3,4,5)P3 at the plasma membrane upon the activation of class I PI 3-kinases causes these proteins to translocate to the plasma membrane and accordingly affects their activity. The PH domain allows binding between PtdIns(3,4,5)P3 and G-protein coupled receptor kinases (GRKs). This enhances the binding of the GRK to the plasma membrane. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02231219552D          

 38 38  0  0  1  0            999 V2000
   11.7242   -5.8018    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5492  -10.0887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -9.3742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -8.6597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7867   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -5.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097   -5.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -9.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637  -10.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -8.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867  -10.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4847   -9.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9137   -8.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4387   -6.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367  -10.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -2.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5492   -8.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7242   -8.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -7.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7242   -7.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3117   -7.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5492   -7.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742   -4.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -3.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -5.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
 28  5  1  1  0  0  0
 25  6  1  6  0  0  0
 26  7  1  1  0  0  0
 27  8  1  1  0  0  0
 29  9  1  1  0  0  0
 30 10  1  6  0  0  0
 11 31  1  0  0  0  0
 23 34  1  0  0  0  0
 24 34  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 35 32  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 35 38  1  0  0  0  0
M  END

HMDB0004249
     RDKit          3D
Phosphatidylinositol-3,4,5-trisphosphate
 62 62  0  0  0  0  0  0  0  0999 V2000
    6.7918    1.3938   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    0.3116   -2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.6580   -3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.3371   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -0.7263   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.2062   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    0.7294    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.3394    1.3177 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0560    2.7432    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.3652    2.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.4466    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    0.9090    0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8883   -0.2027   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3460    0.0629   -1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.5201   -0.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6191   -0.8204   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.3699   -2.0913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3607   -3.0860   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -2.2594   -2.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -3.2483   -3.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.5185   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5279   -0.0242    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    0.6092   -0.6630 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7607   -0.5311   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.2684   -2.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    1.7879    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2828    1.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762    2.1625    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    1.8381    3.2375 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9033    2.9402    3.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.6672    4.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.3383    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.0092    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1454    2.9703    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.2861    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -2.5851    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -3.0552    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -3.3329   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    1.8731   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    1.0344   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.1525   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.4615   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.1986   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.0811    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.1261    3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.5374    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.1258   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.6892   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -1.4642    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359   -2.6910   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -4.2062   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.2692   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    1.1390   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    2.5901    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.5418    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.7828    3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.3629    3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    2.3963   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.8724    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -3.0706    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -4.0911    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -2.3890    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 12 46  1  1
 13 47  1  1
 14 48  1  0
 15 49  1  1
 19 50  1  0
 20 51  1  0
 21 52  1  6
 25 53  1  0
 26 54  1  0
 27 55  1  1
 31 56  1  0
 32 57  1  0
 33 58  1  6
 34 59  1  0
 37 60  1  0
 37 61  1  0
 37 62  1  0
M  END


  Mrv0541 02231219552D          

 38 38  0  0  1  0            999 V2000
   11.7242   -5.8018    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5492  -10.0887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -9.3742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -8.6597    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7867   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -7.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -5.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0097   -5.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347   -9.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637  -10.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867   -8.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867  -10.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4847   -9.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9137   -8.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4387   -6.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367  -10.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   -9.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9617   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -2.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5492   -8.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7242   -8.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -7.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7242   -7.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3117   -7.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5492   -7.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742   -4.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9617   -3.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742   -2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1992   -5.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117   -5.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
 28  5  1  1  0  0  0
 25  6  1  6  0  0  0
 26  7  1  1  0  0  0
 27  8  1  1  0  0  0
 29  9  1  1  0  0  0
 30 10  1  6  0  0  0
 11 31  1  0  0  0  0
 23 34  1  0  0  0  0
 24 34  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 35 32  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004249

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O22P4/c1-4(13)29-6(30-5(2)14)3-28-38(26,27)34-9-7(15)10(31-35(17,18)19)12(33-37(23,24)25)11(8(9)16)32-36(20,21)22/h6-12,15-16H,3H2,1-2H3,(H,26,27)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9-,10+,11-,12-/m0/s1

> <INCHI_KEY>
RQQIRMLGKSPXSE-UQPICLANSA-N

> <FORMULA>
C12H24O22P4

> <MOLECULAR_WEIGHT>
644.2008

> <EXACT_MASS>
643.9709685

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5068388936121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2S,3S,4S,5R,6S)-3-({[2,2-bis(acetyloxy)ethoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-4.070388187666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8749172009244854

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3804049912223664

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092103968366

> <JCHEM_POLAR_SURFACE_AREA>
349.09999999999997

> <JCHEM_REFRACTIVITY>
109.37409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S,4S,5R,6S)-3-{[2,2-bis(acetyloxy)ethoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004249
     RDKit          3D
Phosphatidylinositol-3,4,5-trisphosphate
 62 62  0  0  0  0  0  0  0  0999 V2000
    6.7918    1.3938   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    0.3116   -2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.6580   -3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.3371   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -0.7263   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.2062   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    0.7294    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.3394    1.3177 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0560    2.7432    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.3652    2.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.4466    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    0.9090    0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8883   -0.2027   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3460    0.0629   -1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.5201   -0.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6191   -0.8204   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.3699   -2.0913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3607   -3.0860   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -2.2594   -2.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -3.2483   -3.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.5185   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5279   -0.0242    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    0.6092   -0.6630 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7607   -0.5311   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.2684   -2.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    1.7879    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2828    1.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762    2.1625    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    1.8381    3.2375 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9033    2.9402    3.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.6672    4.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.3383    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.0092    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1454    2.9703    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.2861    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -2.5851    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -3.0552    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -3.3329   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    1.8731   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    1.0344   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.1525   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.4615   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.1986   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.0811    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.1261    3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.5374    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.1258   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.6892   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -1.4642    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359   -2.6910   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -4.2062   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.2692   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    1.1390   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    2.5901    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.5418    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.7828    3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.3629    3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    2.3963   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.8724    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -3.0706    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -4.0911    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -2.3890    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 12 46  1  1
 13 47  1  1
 14 48  1  0
 15 49  1  1
 19 50  1  0
 20 51  1  0
 21 52  1  6
 25 53  1  0
 26 54  1  0
 27 55  1  1
 31 56  1  0
 32 57  1  0
 33 58  1  6
 34 59  1  0
 37 60  1  0
 37 61  1  0
 37 62  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      21.885 -10.830   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      23.425 -18.832   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      19.575 -17.499   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      26.505 -16.165   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      21.115 -12.164   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.195 -17.499   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      21.115 -17.499   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.735 -14.831   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      19.575 -14.831   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.195 -12.164   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      22.655  -9.496   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      20.551 -10.060   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      22.091 -18.062   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.759 -19.602   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.575 -15.959   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      19.575 -19.039   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.171 -16.935   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.839 -15.395   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      23.219 -11.600   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.655 -20.166   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      18.035 -17.499   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.275 -17.499   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      24.195  -4.162   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.505  -5.495   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.425 -16.165   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.885 -16.165   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.195 -14.831   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.885 -13.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.115 -14.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.425 -13.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.195  -9.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.965  -8.163   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.195  -6.829   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.965  -5.495   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      26.505  -8.163   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.815  -9.496   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.505 -10.830   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      27.275  -9.496   0.000  0.00  0.00           C+0
CONECT    1    5   11   12   19                                             
CONECT    2    6   13   14   20                                             
CONECT    3    7   15   16   21                                             
CONECT    4    8   17   18   22                                             
CONECT    5    1   28                                                       
CONECT    6    2   25                                                       
CONECT    7    3   26                                                       
CONECT    8    4   27                                                       
CONECT    9   29                                                            
CONECT   10   30                                                            
CONECT   11    1   31                                                       
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23   34                                                            
CONECT   24   34                                                            
CONECT   25    6   26   27                                                  
CONECT   26    7   25   29                                                  
CONECT   27    8   25   30                                                  
CONECT   28    5   29   30                                                  
CONECT   29    9   26   28                                                  
CONECT   30   10   27   28                                                  
CONECT   31   11   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   23   24   33                                                  
CONECT   35   32   38                                                       
CONECT   36   38                                                            
CONECT   37   38                                                            
CONECT   38   36   37   35                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0004249
HETATM    1  C1  UNL     1       6.792   1.394  -2.908  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.932   0.312  -2.352  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.668  -0.658  -3.104  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.428   0.337  -1.067  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.622  -0.726  -0.616  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.242  -0.206  -0.207  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.365   0.729   0.821  1.00  0.00           O  
HETATM    8  P1  UNL     1       1.893   1.339   1.318  1.00  0.00           P  
HETATM    9  O4  UNL     1       2.056   2.743   1.906  1.00  0.00           O  
HETATM   10  O5  UNL     1       1.348   0.365   2.614  1.00  0.00           O  
HETATM   11  O6  UNL     1       0.753   1.447   0.100  1.00  0.00           O  
HETATM   12  C5  UNL     1      -0.483   0.909   0.458  1.00  0.00           C  
HETATM   13  C6  UNL     1      -0.888  -0.203  -0.433  1.00  0.00           C  
HETATM   14  O7  UNL     1      -0.346   0.063  -1.714  1.00  0.00           O  
HETATM   15  C7  UNL     1      -2.312  -0.520  -0.544  1.00  0.00           C  
HETATM   16  O8  UNL     1      -2.619  -0.820  -1.874  1.00  0.00           O  
HETATM   17  P2  UNL     1      -3.201  -2.370  -2.091  1.00  0.00           P  
HETATM   18  O9  UNL     1      -3.361  -3.086  -0.771  1.00  0.00           O  
HETATM   19  O10 UNL     1      -4.733  -2.259  -2.818  1.00  0.00           O  
HETATM   20  O11 UNL     1      -2.171  -3.248  -3.135  1.00  0.00           O  
HETATM   21  C8  UNL     1      -3.285   0.519  -0.088  1.00  0.00           C  
HETATM   22  O12 UNL     1      -4.528  -0.024   0.239  1.00  0.00           O  
HETATM   23  P3  UNL     1      -5.782   0.609  -0.663  1.00  0.00           P  
HETATM   24  O13 UNL     1      -6.761  -0.531  -0.949  1.00  0.00           O  
HETATM   25  O14 UNL     1      -5.268   1.268  -2.133  1.00  0.00           O  
HETATM   26  O15 UNL     1      -6.653   1.788   0.173  1.00  0.00           O  
HETATM   27  C9  UNL     1      -2.760   1.283   1.117  1.00  0.00           C  
HETATM   28  O16 UNL     1      -3.676   2.162   1.615  1.00  0.00           O  
HETATM   29  P4  UNL     1      -4.028   1.838   3.238  1.00  0.00           P  
HETATM   30  O17 UNL     1      -4.903   2.940   3.807  1.00  0.00           O  
HETATM   31  O18 UNL     1      -2.605   1.667   4.144  1.00  0.00           O  
HETATM   32  O19 UNL     1      -4.830   0.338   3.303  1.00  0.00           O  
HETATM   33  C10 UNL     1      -1.527   2.009   0.555  1.00  0.00           C  
HETATM   34  O20 UNL     1      -1.145   2.970   1.448  1.00  0.00           O  
HETATM   35  O21 UNL     1       5.273  -1.286   0.513  1.00  0.00           O  
HETATM   36  C11 UNL     1       5.720  -2.585   0.568  1.00  0.00           C  
HETATM   37  C12 UNL     1       6.388  -3.055   1.808  1.00  0.00           C  
HETATM   38  O22 UNL     1       5.550  -3.333  -0.428  1.00  0.00           O  
HETATM   39  H1  UNL     1       7.299   1.873  -2.068  1.00  0.00           H  
HETATM   40  H2  UNL     1       7.499   1.034  -3.667  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.151   2.153  -3.401  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.522  -1.462  -1.436  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.738   0.199  -1.092  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.710  -1.081   0.222  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.096   0.126   3.187  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.352   0.537   1.518  1.00  0.00           H  
HETATM   47  H9  UNL     1      -0.332  -1.126  -0.091  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.517  -0.689  -2.330  1.00  0.00           H  
HETATM   49  H11 UNL     1      -2.560  -1.464   0.025  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.436  -2.691  -2.283  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.400  -4.206  -3.126  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.415   1.269  -0.895  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.993   1.139  -2.824  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.110   2.590   0.370  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.440   0.542   1.881  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.222   0.783   3.952  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.136  -0.363   3.197  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.744   2.396  -0.471  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.249   3.872   1.071  1.00  0.00           H  
HETATM   60  H22 UNL     1       7.499  -3.071   1.689  1.00  0.00           H  
HETATM   61  H23 UNL     1       6.066  -4.091   2.072  1.00  0.00           H  
HETATM   62  H24 UNL     1       6.159  -2.389   2.647  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   42
CONECT    6    7   43   44
CONECT    7    8
CONECT    8    9    9   10   11
CONECT   10   45
CONECT   11   12
CONECT   12   13   33   46
CONECT   13   14   15   47
CONECT   14   48
CONECT   15   16   21   49
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   50
CONECT   20   51
CONECT   21   22   27   52
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   53
CONECT   26   54
CONECT   27   28   33   55
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   59
CONECT   35   36
CONECT   36   37   38   38
CONECT   37   60   61   62
END

HMDB0004249
     RDKit          3D
Phosphatidylinositol-3,4,5-trisphosphate
 62 62  0  0  0  0  0  0  0  0999 V2000
    6.7918    1.3938   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    0.3116   -2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.6580   -3.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    0.3371   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -0.7263   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.2062   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    0.7294    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.3394    1.3177 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.0560    2.7432    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.3652    2.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    1.4466    0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    0.9090    0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8883   -0.2027   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3460    0.0629   -1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.5201   -0.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6191   -0.8204   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -2.3699   -2.0913 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.3607   -3.0860   -0.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -2.2594   -2.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -3.2483   -3.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.5185   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5279   -0.0242    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818    0.6092   -0.6630 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.7607   -0.5311   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.2684   -2.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6527    1.7879    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2828    1.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6762    2.1625    1.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    1.8381    3.2375 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.9033    2.9402    3.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.6672    4.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.3383    3.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    2.0092    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1454    2.9703    1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -1.2861    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -2.5851    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -3.0552    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503   -3.3329   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    1.8731   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    1.0344   -3.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.1525   -3.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.4615   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.1986   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101   -1.0811    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.1261    3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    0.5374    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3322   -1.1258   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.6892   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -1.4642    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359   -2.6910   -2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -4.2062   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    1.2692   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927    1.1390   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    2.5901    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    0.5418    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.7828    3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -0.3629    3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7444    2.3963   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    3.8724    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4993   -3.0706    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   -4.0911    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -2.3890    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
  5 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 12 46  1  1
 13 47  1  1
 14 48  1  0
 15 49  1  1
 19 50  1  0
 20 51  1  0
 21 52  1  6
 25 53  1  0
 26 54  1  0
 27 55  1  1
 31 56  1  0
 32 57  1  0
 33 58  1  6
 34 59  1  0
 37 60  1  0
 37 61  1  0
 37 62  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phosphatidylinositol-3,4,5-trisphosphoric acid	Generator
1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)	HMDB
1-Phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate	HMDB

Chemical Formula

C₁₂H₂₄O₂₂P₄

Average Molecular Weight

644.2008

Monoisotopic Molecular Weight

643.9709685

IUPAC Name

{[(1S,2S,3S,4S,5R,6S)-3-({[2,2-bis(acetyloxy)ethoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(1S,2S,3S,4S,5R,6S)-3-{[2,2-bis(acetyloxy)ethoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(C)=O

InChI Identifier

InChI=1S/C12H24O22P4/c1-4(13)29-6(30-5(2)14)3-28-38(26,27)34-9-7(15)10(31-35(17,18)19)12(33-37(23,24)25)11(8(9)16)32-36(20,21)22/h6-12,15-16H,3H2,1-2H3,(H,26,27)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9-,10+,11-,12-/m0/s1

InChI Key

RQQIRMLGKSPXSE-UQPICLANSA-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Inositol phosphates

Alternative Parents

Substituents

Inositol phosphate
Cyclohexanol
Acylal
Dialkyl phosphate
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-7.965	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.4 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-4.1	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.38	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	349.1 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	109.37 m³·mol⁻¹	ChemAxon
Polarizability	47.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.453	30932474
DeepCCS	[M-H]-	189.437	30932474
DeepCCS	[M-2H]-	222.926	30932474
DeepCCS	[M+Na]+	197.194	30932474
AllCCS	[M+H]+	219.0	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	217.1	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphatidylinositol-3,4,5-trisphosphate	CC(=O)OC(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(C)=O	4057.8	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate	CC(=O)OC(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(C)=O	3288.8	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate	CC(=O)OC(COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(C)=O	4598.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphatidylinositol-3,4,5-trisphosphate,1TMS,isomer #1	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3823.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TMS,isomer #2	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3823.1	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TMS,isomer #3	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3851.5	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3882.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TMS,isomer #5	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3877.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TMS,isomer #6	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3883.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #1	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3724.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #10	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3822.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #11	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3819.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #12	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3822.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #13	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3792.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #14	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3829.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #15	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3832.5	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #16	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3782.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #17	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3829.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #18	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3792.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #2	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3757.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #3	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3771.8	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3767.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #5	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3771.2	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #6	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3757.6	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #7	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3771.2	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #8	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3767.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TMS,isomer #9	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3771.8	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #1	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3691.1	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #1	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3656.7	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #1	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	6495.0	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #10	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3743.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #10	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3686.6	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #10	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6382.4	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #11	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3706.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #11	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3693.0	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #11	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	6364.5	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #12	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3738.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #12	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3685.9	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #12	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6383.7	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #13	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3716.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #13	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3692.1	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #13	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6367.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #14	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3736.8	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #14	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3689.7	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #14	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	6336.5	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #15	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3731.6	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #15	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3690.3	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #15	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	6336.5	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #16	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3736.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #16	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	3690.6	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #16	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)O[Si](C)(C)C)OC(C)=O	6335.2	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #17	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3716.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #17	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3692.1	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #17	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	6367.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #18	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3738.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #18	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3685.9	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #18	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	6383.7	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #19	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3743.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #19	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3686.6	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #19	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	6382.4	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #2	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3702.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #2	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3654.1	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #2	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	6545.1	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #20	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3706.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #20	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3693.0	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #20	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	6364.5	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #21	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3738.1	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #21	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3686.8	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #21	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	6382.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #22	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3711.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #22	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3692.5	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #22	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	6361.1	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #23	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3760.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #23	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3729.8	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #23	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6162.6	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #24	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3782.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #24	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3723.1	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #24	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6182.8	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #25	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3784.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #25	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3721.2	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #25	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6182.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #26	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3749.2	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #26	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3733.4	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #26	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6160.7	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #27	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3782.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #27	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3723.1	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #27	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6182.8	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #28	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3760.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #28	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3729.8	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #28	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6162.6	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #29	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3762.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #29	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3725.6	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #29	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	6209.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #3	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3701.2	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #3	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	3654.4	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #3	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C)OC(C)=O	6544.8	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #30	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3764.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #30	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3723.5	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #30	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6208.9	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #31	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3754.2	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #31	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3727.3	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #31	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	6207.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #32	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3777.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #32	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3718.5	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #32	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6231.0	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #33	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3764.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #33	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3723.5	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #33	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6208.9	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #34	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3754.2	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #34	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3727.3	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #34	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6207.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #35	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3762.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #35	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	3725.6	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #35	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O)OC(C)=O	6209.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3702.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	3654.1	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC(C)=O	6545.1	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #5	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3736.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #5	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3690.6	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #5	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6335.2	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #6	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3731.6	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #6	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3690.3	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #6	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6336.5	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #7	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3736.8	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #7	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	3689.7	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #7	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O)O[Si](C)(C)C)OC(C)=O	6336.5	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #8	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3711.4	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #8	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3692.5	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #8	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	6361.1	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #9	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3738.1	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #9	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3686.8	Standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,3TMS,isomer #9	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	6382.3	Standard polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TBDMS,isomer #1	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	3958.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TBDMS,isomer #2	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O	3958.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TBDMS,isomer #3	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C(C)(C)C)OC(C)=O	4041.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TBDMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4062.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TBDMS,isomer #5	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4060.5	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,1TBDMS,isomer #6	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O)OC(C)=O	4062.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #1	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O	4033.5	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #10	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C(C)(C)C)OC(C)=O	4124.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #11	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C(C)(C)C)OC(C)=O	4120.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #12	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O)O[Si](C)(C)C(C)(C)C)OC(C)=O	4124.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #13	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4110.0	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #14	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4128.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #15	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O)OC(C)=O	4131.7	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #16	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4098.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #17	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O)OC(C)=O	4128.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #18	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O)OC(C)=O	4110.1	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #2	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)O[Si](C)(C)C(C)(C)C)OC(C)=O	4065.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #3	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4071.5	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #4	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O)OC(C)=O	4066.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #5	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O)OC(C)=O	4072.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #6	CC(=O)OC(COP(=O)(O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(C)=O	4065.8	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #7	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O	4072.3	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #8	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O	4066.9	Semi standard non polar	33892256
Phosphatidylinositol-3,4,5-trisphosphate,2TBDMS,isomer #9	CC(=O)OC(COP(=O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC(C)=O	4071.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9221350000-b16be7ebadf266750598	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 10V, Positive-QTOF	splash10-0ika-9200563000-9a60ed0c3fcbf50167f3	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 20V, Positive-QTOF	splash10-03e9-9110533000-fc66e6a74addc319984e	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 40V, Positive-QTOF	splash10-0w29-9204410000-ff2fba934c963beb20a6	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 10V, Negative-QTOF	splash10-052f-9000213000-32b5b2c505d6a6a73bd7	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 20V, Negative-QTOF	splash10-004i-9001211000-a6daae7f68ecbcc9ba34	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 40V, Negative-QTOF	splash10-004i-9000000000-f50c048414e579ad0a7e	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 10V, Negative-QTOF	splash10-0006-0000794000-d2b55615db3cd4aeead3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 20V, Negative-QTOF	splash10-005a-7000911000-7e41bb115a7c12f0d6e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 40V, Negative-QTOF	splash10-004l-9100160000-a155ea0d71acc5294fb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 10V, Positive-QTOF	splash10-0udi-0000092000-8e9c207b385bcdcbaa0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 20V, Positive-QTOF	splash10-0udi-1000291000-137cfeaa77a7642499fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylinositol-3,4,5-trisphosphate 40V, Positive-QTOF	splash10-0006-9000000000-83fc05b0f4b5c6b39135	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Inositol phosphate metabolism	Not Available
Fc Epsilon Receptor I Signaling in Mast Cells		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023351

KNApSAcK ID

Not Available

Chemspider ID

34980938

KEGG Compound ID

C05981

BioCyc ID

PHOSPHATIDYL-INOSITOL-345-TRISPHOSPHAT

BiGG ID

47125

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16618

Food Biomarker Ontology

Not Available

VMH ID

PAIL345P_HS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Gurung R, Tan A, Ooms LM, McGrath MJ, Huysmans RD, Munday AD, Prescott M, Whisstock JC, Mitchell CA: Identification of a novel domain in two mammalian inositol-polyphosphate 5-phosphatases that mediates membrane ruffle localization. The inositol 5-phosphatase skip localizes to the endoplasmic reticulum and translocates to membrane ruffles following epidermal growth factor stimulation. J Biol Chem. 2003 Mar 28;278(13):11376-85. Epub 2003 Jan 20. [PubMed:12536145 ]
Liu Q, Dumont DJ: Molecular cloning and chromosomal localization in human and mouse of the SH2-containing inositol phosphatase, INPP5D (SHIP). Amgen EST Program. Genomics. 1997 Jan 1;39(1):109-12. [PubMed:9027494 ]
Ijuin T, Takenawa T: SKIP negatively regulates insulin-induced GLUT4 translocation and membrane ruffle formation. Mol Cell Biol. 2003 Feb;23(4):1209-20. [PubMed:12556481 ]
Radu A, Neubauer V, Akagi T, Hanafusa H, Georgescu MM: PTEN induces cell cycle arrest by decreasing the level and nuclear localization of cyclin D1. Mol Cell Biol. 2003 Sep;23(17):6139-49. [PubMed:12917336 ]
Maxwell MJ, Yuan Y, Anderson KE, Hibbs ML, Salem HH, Jackson SP: SHIP1 and Lyn Kinase Negatively Regulate Integrin alpha IIb beta 3 signaling in platelets. J Biol Chem. 2004 Jul 30;279(31):32196-204. Epub 2004 May 27. [PubMed:15166241 ]

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

2. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2

General function:: Involved in phosphoinositide phospholipase C activity
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. It is a crucial enzyme in transmembrane signaling.
Gene Name:: PLCG2
Uniprot ID:: P16885
Molecular weight:: 147868.67

Enzyme Details

6. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1

General function:: Involved in calcium ion binding
Specific function:: Mediates the production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3). Plays an important role in the regulation of intracellular signaling cascades. Becomes activated in response to ligand-mediated activation of receptor-type tyrosine kinases, such as PDGFRA, PDGFRB, FGFR1, FGFR2, FGFR3 and FGFR4. Plays a role in actin reorganization and cell migration.
Gene Name:: PLCG1
Uniprot ID:: P19174
Molecular weight:: 148658.92

Enzyme Details

7. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. Essential for trophoblast and placental development.
Gene Name:: PLCD1
Uniprot ID:: P51178
Molecular weight:: 88134.23

Enzyme Details

8. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters

Showing metabocard for Phosphatidylinositol-3,4,5-trisphosphate (HMDB0004249)

MOL for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

3D MOL for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

3D SDF for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

3D-SDF for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

PDB for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

3D PDB for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

SMILES for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

INCHI for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

Structure for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

3D Structure for HMDB0004249 (Phosphatidylinositol-3,4,5-trisphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes