NP-MRD: Showing NP-Card for PIP3(16:0/16:1(9Z)) (NP0090827)

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Record Information

Version

2.0

Created at

2022-05-11 18:23:33 UTC

Updated at

2022-05-11 18:23:33 UTC

NP-MRD ID

NP0090827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PIP3(16:0/16:1(9Z))

Description

PIP3(16:0/16:1(9Z)) belongs to the class of organic compounds known as phosphatidylinositol-3,4,5-trisphosphates. These are phosphatidylinositol bisphosphates in which the inositol moiety is substituted by a phosphate group at the C-3, C-4, and C-5 positions. PIP3(16:0/16:1(9Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251203572D          

 70 70  0  0  1  0            999 V2000
  -14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 42 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 20 68  1  1  0  0  0
 27 69  1  6  0  0  0
 42 70  1  6  0  0  0
M  END

     RDKit          3D

147147  0  0  0  0  0  0  0  0999 V2000
    0.2833    2.0943    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.8327    1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    3.1074    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    4.0640    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    5.3316    2.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    5.1934    3.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938    4.7248    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    4.5207    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733    4.0455    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0758    2.7845    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    2.5167   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    2.5276   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.2047   -2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    2.1945   -3.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495    1.1543   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    1.2855   -2.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    2.2563   -3.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    0.3831   -2.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    0.5745   -3.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9593    0.6945   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.9311   -1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    0.3038   -2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -0.8884   -2.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7797    0.7057   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    1.7286   -1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    3.1222   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    3.5233   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    3.0851    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581    3.6892    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    3.3676    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    1.9909    3.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    0.8760    2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.8457    2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    0.8630    4.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    2.0851    4.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    2.0031    6.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    1.8131    6.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.7517    7.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.4816   -4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.7296   -3.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -2.9659   -4.5392 P   0  0  2  0  0  5  0  0  0  0  0  0
   -1.8496   -2.4973   -5.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -3.7439   -3.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -4.0834   -4.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -4.4414   -3.1027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3226   -5.9366   -2.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6368   -6.2987   -2.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -6.3597   -1.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2246   -7.6138   -1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -8.6856   -1.3978 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.0681  -10.0795   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -8.6421   -2.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -8.2753   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -5.2757   -0.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8704   -5.7343    0.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -5.4846    1.7046 P   0  0  2  0  0  5  0  0  0  0  0  0
   -0.7764   -6.7935    2.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -4.8701    0.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -4.3671    2.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -4.1429   -1.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6881   -4.5761   -0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -3.5469    0.0617 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.3558   -2.5334   -0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -2.6950    1.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -4.4898    0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -4.0403   -2.6677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5003   -2.7421   -3.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.5760    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.6998    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    1.0905    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    1.1239    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.3534    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    3.5677    3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    2.8869    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    3.5313    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    4.3543    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    5.9503    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995    5.9467    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    4.6631    4.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2104    6.2517    3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    4.5276    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8078    4.7666    0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5358    3.9960    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    4.8877    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2010    2.5649    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    1.9183    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.1016   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317    1.4489   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0090827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h14,16,33,36-41,44-45H,3-13,15,17-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36?,37?,38-,39+,40?,41?/m1/s1

> <INCHI_KEY>
FLQSJIBLYKXZJZ-LBWXJXETSA-N

> <FORMULA>
C41H80O22P4

> <MOLECULAR_WEIGHT>
1048.9557

> <EXACT_MASS>
1048.409170292

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
108.70161794959365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3s,5S)-3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
8.261436139333334

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8765603748764552

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3812215552389957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092099062057

> <JCHEM_POLAR_SURFACE_AREA>
349.1

> <JCHEM_REFRACTIVITY>
244.30310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3s,5S)-3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.006  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -1.334  -2.310   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0       2.667   4.620   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0       3.437   3.286   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.897   5.954   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      -1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.517   0.267   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.194  -1.447   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   50   68                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   48   69                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   36   43   48   70                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   42   27   49                                                  
CONECT   49   48                                                            
CONECT   50   20   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   20                                                            
CONECT   69   27                                                            
CONECT   70   42                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₈₀O₂₂P₄

Average Mass

1048.9557 Da

Monoisotopic Mass

1048.40917 Da

IUPAC Name

{[(3s,5S)-3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(3s,5S)-3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCC

InChI Identifier

InChI=1S/C41H80O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h14,16,33,36-41,44-45H,3-13,15,17-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36?,37?,38-,39+,40?,41?/m1/s1

InChI Key

FLQSJIBLYKXZJZ-LBWXJXETSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositol-3,4,5-trisphosphates. These are phosphatidylinositol bisphosphates in which the inositol moiety is substituted by a phosphate group at the C-3, C-4, and C-5 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Phosphatidylinositol-3,4,5-trisphosphates

Alternative Parents

Substituents

Diacylglycerophosphoinositol-3,4,5-trisphosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Dialkyl phosphate
Monoalkyl phosphate
Fatty acid ester
Cyclohexanol
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.08	ALOGPS
logP	8.26	ChemAxon
logS	-3.2	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	43	ChemAxon
Refractivity	244.3 m³·mol⁻¹	ChemAxon
Polarizability	108.7 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027331

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for PIP3(16:0/16:1(9Z)) (NP0090827)

MOL for NP0090827 (PIP3(16:0/16:1(9Z)))

3D MOL for NP0090827 (PIP3(16:0/16:1(9Z)))

3D SDF for NP0090827 (PIP3(16:0/16:1(9Z)))

3D-SDF for NP0090827 (PIP3(16:0/16:1(9Z)))

PDB for NP0090827 (PIP3(16:0/16:1(9Z)))

3D PDB for NP0090827 (PIP3(16:0/16:1(9Z)))

SMILES for NP0090827 (PIP3(16:0/16:1(9Z)))

INCHI for NP0090827 (PIP3(16:0/16:1(9Z)))

Structure for NP0090827 (PIP3(16:0/16:1(9Z)))

3D Structure for NP0090827 (PIP3(16:0/16:1(9Z)))