MiMeDB: Showing metabocard for Phosphatidylinositol-3,4,5-trisphosphate (MMDBc0047789)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:42 UTC

Update Date

2024-04-30 20:30:18 UTC

Metabolite ID

MMDBc0047789

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>
MMDBc0047789

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₂H₂₄O₂₂P₄

Average Mass

644.2008

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9221350000-b16be7ebadf266750598	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-17	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ika-9200563000-9a60ed0c3fcbf50167f3	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-9110533000-fc66e6a74addc319984e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w29-9204410000-ff2fba934c963beb20a6	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9000213000-32b5b2c505d6a6a73bd7	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9001211000-a6daae7f68ecbcc9ba34	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-f50c048414e579ad0a7e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000794000-d2b55615db3cd4aeead3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005a-7000911000-7e41bb115a7c12f0d6e3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9100160000-a155ea0d71acc5294fb4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000092000-8e9c207b385bcdcbaa0c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1000291000-137cfeaa77a7642499fa	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-83fc05b0f4b5c6b39135	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191892	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1	Unknown	Q9NQ66	Homo sapiens
MMDBp0191893	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4	Unknown	Q15147	Homo sapiens
MMDBp0191894	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2	Unknown	Q00722	Homo sapiens
MMDBp0191898	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3	Unknown	Q01970	Homo sapiens
MMDBp0191900	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2	Unknown	P16885	Homo sapiens
MMDBp0191914	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	Unknown	P19174	Homo sapiens
MMDBp0191917	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1	Unknown	P51178	Homo sapiens
MMDBp0192203	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase	Enzyme	Q9Y2B2	Homo sapiens
MMDBp0192558	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q	Enzyme	Q9BRB3	Homo sapiens
MMDBp0192559	Phosphatidylinositol N-acetylglucosaminyltransferase subunit A	Enzyme	P37287	Homo sapiens
MMDBp0192560	Phosphatidylinositol N-acetylglucosaminyltransferase subunit H	Enzyme	Q14442	Homo sapiens
MMDBp0192562	Phosphatidylinositol N-acetylglucosaminyltransferase subunit C	Enzyme	Q92535	Homo sapiens
MMDBp0192735	Probable phospholipid-transporting ATPase IG	Unknown	Q8NB49	Homo sapiens
MMDBp0192736	Probable phospholipid-transporting ATPase IH	Unknown	P98196	Homo sapiens
MMDBp0192745	Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Enzyme	O00329	Homo sapiens
MMDBp0192769	Probable phospholipid-transporting ATPase VA	Unknown	O60312	Homo sapiens
MMDBp0192790	Probable phospholipid-transporting ATPase IC	Unknown	O43520	Homo sapiens
MMDBp0192806	Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Enzyme	P42338	Homo sapiens
MMDBp0192817	Probable phospholipid-transporting ATPase IIA	Unknown	O75110	Homo sapiens
MMDBp0192831	Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Enzyme	P42336	Homo sapiens
MMDBp0192834	Probable phospholipid-transporting ATPase VD	Unknown	Q9P241	Homo sapiens
MMDBp0192842	Probable phospholipid-transporting ATPase IB	Unknown	Q9NTI2	Homo sapiens
MMDBp0192939	Probable phospholipid-transporting ATPase IA	Unknown	Q9Y2Q0	Homo sapiens
MMDBp0192965	Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Enzyme	P48736	Homo sapiens
MMDBp0193026	Probable phospholipid-transporting ATPase IM	Unknown	Q8TF62	Homo sapiens
MMDBp0193046	Probable phospholipid-transporting ATPase IF	Unknown	Q9Y2G3	Homo sapiens
MMDBp0193050	Probable phospholipid-transporting ATPase IK	Unknown	O60423	Homo sapiens
MMDBp0193125	Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN	Unknown	P60484	Homo sapiens
MMDBp0193193	Phosphatidylinositol transfer protein beta isoform	Unknown	P48739	Homo sapiens
MMDBp0193297	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase eta-2	Unknown	O75038	Homo sapiens
MMDBp0193358	Phospholipid scramblase 1	Unknown	O15162	Homo sapiens
MMDBp0193448	Phosphatidylserine synthase 1	Enzyme	P48651	Homo sapiens
MMDBp0193473	Phosphatidylserine decarboxylase proenzyme	Enzyme	Q9UG56	Homo sapiens
MMDBp0193566	Phosphatidylinositol transfer protein alpha isoform	Unknown	Q00169	Homo sapiens
MMDBp0193576	Phospholipid transfer protein	Unknown	P55058	Homo sapiens
MMDBp0193742	GPI mannosyltransferase 1	Enzyme	Q9H3S5	Homo sapiens
MMDBp0193745	Phosphatidylserine synthase 2	Enzyme	Q9BVG9	Homo sapiens
MMDBp0193755	Phosphatidylinositol-glycan biosynthesis class W protein	Enzyme	Q7Z7B1	Homo sapiens
MMDBp0193805	Phosphatidylinositol-glycan biosynthesis class X protein	Enzyme	Q8TBF5	Homo sapiens
MMDBp0193806	GPI mannosyltransferase 4	Enzyme	Q86VD9	Homo sapiens
MMDBp0193888	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Enzyme	O15357	Homo sapiens
MMDBp0193934	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1	Enzyme	Q92835	Homo sapiens
MMDBp0193949	Phosphatidylinositol 3-kinase catalytic subunit type 3	Unknown	Q8NEB9	Homo sapiens
MMDBp0193973	PI-PLC X domain-containing protein 2	Enzyme	Q0VAA5	Homo sapiens
MMDBp0193974	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-4	Unknown	Q9BRC7	Homo sapiens
MMDBp0193975	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase eta-1	Unknown	Q4KWH8	Homo sapiens
MMDBp0193976	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase epsilon-1	Unknown	Q9P212	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0194090	Phospholipid scramblase 2	Unknown	Q9NRY7	Homo sapiens
MMDBp0194091	Phospholipid scramblase 3	Unknown	Q9NRY6	Homo sapiens
MMDBp0194092	Phospholipid scramblase 4	Unknown	Q9NRQ2	Homo sapiens
MMDBp0194093	Phospholipid scramblase family member 5	Unknown	A0PG75	Homo sapiens
MMDBp0194094	Probable phospholipid-transporting ATPase VB	Unknown	O94823	Homo sapiens
MMDBp0194095	Probable phospholipid-transporting ATPase ID	Unknown	P98198	Homo sapiens
MMDBp0194102	Phospholipase A1 member A	Enzyme	Q53H76	Homo sapiens
MMDBp0194103	Serum deprivation-response protein	Unknown	O95810	Homo sapiens
MMDBp0194119	GPI mannosyltransferase 3	Enzyme	Q92521	Homo sapiens
MMDBp0194120	Phosphatidylinositol-glycan biosynthesis class F protein	Enzyme	Q07326	Homo sapiens
MMDBp0194121	GPI ethanolamine phosphate transferase 2	Enzyme	Q5H8A4	Homo sapiens
MMDBp0194122	GPI ethanolamine phosphate transferase 1	Enzyme	O95427	Homo sapiens
MMDBp0194123	GPI ethanolamine phosphate transferase 3	Enzyme	Q8TEQ8	Homo sapiens
MMDBp0194124	GPI transamidase component PIG-S	Enzyme	Q96S52	Homo sapiens
MMDBp0194125	GPI transamidase component PIG-T	Enzyme	Q969N2	Homo sapiens
MMDBp0194126	Phosphatidylinositol glycan anchor biosynthesis class U protein	Enzyme	Q9H490	Homo sapiens
MMDBp0194127	GPI mannosyltransferase 2	Enzyme	Q9NUD9	Homo sapiens
MMDBp0194128	Phosphatidylinositol N-acetylglucosaminyltransferase subunit Y	Enzyme	Q3MUY2	Homo sapiens
MMDBp0194129	Cytoplasmic phosphatidylinositol transfer protein 1	Unknown	Q9UKF7	Homo sapiens
MMDBp0194130	Membrane-associated phosphatidylinositol transfer protein 1	Unknown	O00562	Homo sapiens
MMDBp0194131	Membrane-associated phosphatidylinositol transfer protein 2	Unknown	Q9BZ72	Homo sapiens
MMDBp0194132	Membrane-associated phosphatidylinositol transfer protein 3	Unknown	Q9BZ71	Homo sapiens
MMDBp0194133	Pleckstrin homology domain-containing family A member 8	Unknown	Q96JA3	Homo sapiens
MMDBp0194134	PI-PLC X domain-containing protein 1	Enzyme	Q9NUJ7	Homo sapiens
MMDBp0194135	PI-PLC X domain-containing protein 3	Enzyme	Q63HM9	Homo sapiens
MMDBp0194136	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase zeta-1	Unknown	Q86YW0	Homo sapiens
MMDBp0194137	Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein	Unknown	Q8TCU6	Homo sapiens
MMDBp0194138	Transmembrane protein 55A	Unknown	Q8N4L2	Homo sapiens
MMDBp0194139	Transmembrane protein 55B	Unknown	Q86T03	Homo sapiens
MMDBp0194140	Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase TPTE2	Enzyme	Q6XPS3	Homo sapiens
MMDBp0195098	Arf-GAP with coiled-coil, ANK repeat and PH domain-containing protein 1	Unknown	Q15027	Homo sapiens
MMDBp0196306	Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1	Unknown	Q9ULH1	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001940	Phosphatidylinositol-3,4,5-trisphosphate	Phosphatidylinositol 4,5-bisphosphate	phosphatase and tensin homolog	VMH	11463863
MMDBr0001941	Phosphatidylinositol-3,4,5-trisphosphate	Phosphatidylinositol 4,5-bisphosphate	phosphatase and tensin homolog	VMH	11463863 12728269
MMDBr0001942	Phosphatidylinositol 4,5-bisphosphate	Phosphatidylinositol-3,4,5-trisphosphate	hematopoietic cell signal transducer	VMH	12507995 15780590 2174051 7624799 7713498 8246984 9113989
MMDBr0001943	Phosphatidylinositol 4,5-bisphosphate	Phosphatidylinositol-3,4,5-trisphosphate	Not Available	VMH	12728269
MMDBr0004685	Phosphatidylinositol-3,4,5-trisphosphate	1D-Myo-inositol 3,4-bisphosphate	Not Available	VMH	7556092

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0004249

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1006/geno.1996.4374. [PubMed:9027494 ]
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. doi: 10.1074/jbc.M209991200. Epub 2003 Jan 20. [PubMed:12536145 ]
Ijuin T, Takenawa T: SKIP negatively regulates insulin-induced GLUT4 translocation and membrane ruffle formation. Mol Cell Biol. 2003 Feb;23(4):1209-20. doi: 10.1128/MCB.23.4.1209-1220.2003. [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. doi: 10.1128/MCB.23.17.6139-6149.2003. [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. doi: 10.1074/jbc.M400746200. Epub 2004 May 27. [PubMed:15166241 ]

Showing metabocard for Phosphatidylinositol-3,4,5-trisphosphate (MMDBc0047789)

MOL for #<Metabolite:0x00007fecbdaf0f80>

3D MOL for #<Metabolite:0x00007fecbdaf0f80>

3D SDF for #<Metabolite:0x00007fecbdaf0f80>

3D-SDF for #<Metabolite:0x00007fecbdaf0f80>

PDB for #<Metabolite:0x00007fecbdaf0f80>

3D PDB for #<Metabolite:0x00007fecbdaf0f80>

SMILES for #<Metabolite:0x00007fecbdaf0f80>

INCHI for #<Metabolite:0x00007fecbdaf0f80>

Structure for #<Metabolite:0x00007fecbdaf0f80>

3D Structure for #<Metabolite:0x00007fecbdaf0f80>