MiMeDB: Showing metabocard for PIP2(18:0/20:4(5Z,8Z,11Z,14Z)) (MMDBc0047802)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:43:23 UTC

Update Date

2022-09-01 01:59:21 UTC

Metabolite ID

MMDBc0047802

Metabolite Identification

Common Name

PIP2(18:0/20:4(5Z,8Z,11Z,14Z))

Description

PIP2(18:0/20:4(5Z,8Z,11Z,14Z)), also known as pip2(18:0/20:4) or pip2(38:4), belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety. PIP2(18:0/20:4(5Z,8Z,11Z,14Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241200232D          

 70 70  0  0  1  0            999 V2000
   20.3148   -5.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9268   -4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4486   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3497   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7102   -5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1970   -4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7771   -4.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3779   -4.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5177   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0791   -4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9635   -3.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2014   -3.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7349   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1324   -4.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5299   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9397   -4.5918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   -5.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9527   -3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6242   -5.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6853   -5.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742   -5.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742   -6.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0784   -4.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1456   -5.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0197   -4.1294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.9778   -3.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1776   -4.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7580   -4.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -4.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6393   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6407   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0696   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7841   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4985   -4.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130   -4.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130   -3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4795   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6229   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3374   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0519   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4808   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1953   -5.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9097   -6.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9097   -6.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18  7  1  0  0  0  0
 14 21  1  6  0  0  0
 14 22  1  1  0  0  0
 23  9  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 10 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 17 48  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 21  1  0  0  0  0
 69 70  2  0  0  0  0
M  END

HMDB0010070
     RDKit          3D
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -4.6256    4.8006   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    3.5565   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    3.5755    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    2.3928    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    1.0865    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   -0.0683    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -1.0339    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.0339    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.1015    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.1348    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.2673    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.4860    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -5.5194    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -5.6219    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -5.9225    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -5.2965    3.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.0098    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -4.2524    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -3.1428    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.4041    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.4068    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.6761   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -1.9052   -1.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -2.4947   -2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.1781   -2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.6189   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.3919   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.4397   -3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -2.5333   -3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -3.4211   -3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -2.9170   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -2.1878   -4.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.9083   -5.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.3699   -6.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.9321   -6.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    2.1438   -6.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.3387   -4.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.3069   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.5242   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.5359   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    2.7759   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.8114   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0335    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9084    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -1.0910   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.3689   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    0.5469   -0.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0115    1.5683   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   -0.4463   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.3026    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    0.6390    1.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2854    0.1934    3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    0.1222    2.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    1.1381    4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.4781    5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    1.5082    4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    2.8968    4.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    3.2877    6.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1432    2.6080    7.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    4.9600    6.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.9173    6.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9877    3.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5670    1.5239    4.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.3288    4.6575 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8735   -0.4695    3.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.7024    5.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.0400    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    1.4409    2.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.4022    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    5.4129   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    4.4953   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    5.4808   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.6393    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    2.6810   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    4.4915    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553    3.7431   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    2.4693    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    2.4251    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    1.0112   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339    1.1389    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -0.1292    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478   -1.8494    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.0686    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -1.8123    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.3374    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -2.2082    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241200232D          

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 69 70  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047802

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43?,44?,45+,46?,47+/m1/s1

> <INCHI_KEY>
CNWINRVXAYPOMW-CEQXGSERSA-N

> <FORMULA>
C47H85O19P3

> <MOLECULAR_WEIGHT>
1047.0877

> <EXACT_MASS>
1046.489790074

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
112.06362743201566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
9.966649190666669

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996236

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994

> <JCHEM_REFRACTIVITY>
264.386

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010070
     RDKit          3D
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -4.6256    4.8006   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    3.5565   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    3.5755    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    2.3928    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    1.0865    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   -0.0683    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -1.0339    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.0339    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.1015    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.1348    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.2673    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.4860    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -5.5194    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -5.6219    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -5.9225    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -5.2965    3.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.0098    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -4.2524    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -3.1428    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.4041    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.4068    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.6761   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -1.9052   -1.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -2.4947   -2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.1781   -2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.6189   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.3919   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.4397   -3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -2.5333   -3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -3.4211   -3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -2.9170   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -2.1878   -4.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.9083   -5.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.3699   -6.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.9321   -6.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    2.1438   -6.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.3387   -4.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.3069   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.5242   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.5359   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    2.7759   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.8114   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0335    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9084    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -1.0910   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.3689   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    0.5469   -0.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0115    1.5683   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   -0.4463   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.3026    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    0.6390    1.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2854    0.1934    3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    0.1222    2.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    1.1381    4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.4781    5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    1.5082    4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    2.8968    4.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    3.2877    6.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1432    2.6080    7.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6390    2.9173    6.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9877    3.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5670    1.5239    4.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8735   -0.4695    3.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2980    1.0400    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2098    1.4022    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      37.921  -9.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.063  -7.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.904  -8.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.586  -7.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.392  -9.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.568  -9.015   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.917  -9.097   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      38.039  -8.404   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      43.900  -9.290   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.948  -8.294   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      42.865  -7.281   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      39.576  -7.061   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      33.105  -8.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.980  -9.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.856  -8.571   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.230  -9.221   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      29.731  -9.221   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      35.354  -8.571   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      35.080 -10.087   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      35.378  -7.055   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.032 -10.536   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      33.013 -10.646   0.000  0.00  0.00           H+0
HETATM   23  P   UNK     0      45.685  -9.916   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      45.685 -11.389   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      46.813  -9.008   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.938  -9.995   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      46.703  -7.708   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      46.625  -6.220   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      48.865  -8.053   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      48.082  -8.758   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.725  -9.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.059  -8.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.392  -9.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.726  -8.451   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.060  -9.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.393  -8.451   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.727  -9.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.061  -8.451   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.394  -9.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.728  -8.451   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.062  -9.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.395  -8.451   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.729  -9.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.063  -8.451   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.397  -9.221   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.730  -8.451   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.064  -9.221   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.398  -8.451   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      28.398  -6.911   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.358 -10.536   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.692 -11.306   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.025 -10.536   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.359 -11.306   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.693 -10.536   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.027 -11.306   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.360 -11.306   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.694 -10.536   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.028 -11.306   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.361 -11.306   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.695 -10.536   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.029 -11.306   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.362 -11.306   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.696 -10.536   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.030 -11.306   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.364 -11.306   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.697 -10.536   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.031 -11.306   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.365 -10.536   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      29.698 -11.306   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      29.698 -12.846   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   12                                                  
CONECT    7    1   18                                                       
CONECT    8    2                                                            
CONECT    9    5   23                                                       
CONECT   10    4   27                                                       
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13   14   16                                                       
CONECT   14   13   15   21   22                                             
CONECT   15   14   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   48                                                       
CONECT   18   16   19   20    7                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   69                                                       
CONECT   22   14                                                            
CONECT   23    9   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28   29   30   10                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   32                                                            
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   17                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   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   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   21   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

COMPND    HMDB0010070
HETATM    1  C1  UNL     1      -4.626   4.801  -1.038  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.686   3.556  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.989   3.575   0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.170   2.393   1.486  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.151   1.087   0.708  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.358  -0.068   1.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.481  -1.034   1.775  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.180  -1.034   1.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.156  -1.102   2.188  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.350  -2.135   2.222  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.311  -3.267   1.280  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.671  -4.486   2.020  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.924  -5.519   2.166  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.557  -5.622   1.600  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.323  -5.922   2.790  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.301  -5.297   3.277  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.886  -4.010   2.765  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.346  -4.252   2.450  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.187  -3.143   2.051  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.875  -2.404   0.840  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.089  -1.407   0.907  1.00  0.00           O  
HETATM   22  O2  UNL     1       4.370  -2.676  -0.408  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.102  -1.905  -1.514  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.723  -2.495  -2.790  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.538  -3.178  -2.940  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.275  -2.619  -2.859  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.206  -1.392  -2.628  1.00  0.00           O  
HETATM   28  C24 UNL     1       0.037  -3.440  -3.046  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.196  -2.533  -3.171  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.346  -3.421  -3.358  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.699  -2.917  -3.546  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.016  -2.188  -4.780  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.345  -0.908  -5.120  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.927  -0.370  -6.420  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.403   0.932  -6.873  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.725   2.144  -6.115  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.365   2.339  -4.717  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.898   2.307  -4.358  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.842   2.524  -2.844  1.00  0.00           C  
HETATM   40  C36 UNL     1      -0.415   2.536  -2.355  1.00  0.00           C  
HETATM   41  C37 UNL     1      -0.435   2.776  -0.840  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.967   2.811  -0.319  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.997   3.034   1.182  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.276   1.908   1.906  1.00  0.00           C  
HETATM   45  C41 UNL     1       5.432  -1.091  -1.726  1.00  0.00           C  
HETATM   46  O5  UNL     1       5.640  -0.369  -0.567  1.00  0.00           O  
HETATM   47  P1  UNL     1       7.035   0.547  -0.544  1.00  0.00           P  
HETATM   48  O6  UNL     1       7.012   1.568  -1.642  1.00  0.00           O  
HETATM   49  O7  UNL     1       8.398  -0.446  -0.764  1.00  0.00           O  
HETATM   50  O8  UNL     1       7.210   1.303   0.992  1.00  0.00           O  
HETATM   51  C42 UNL     1       6.465   0.639   1.951  1.00  0.00           C  
HETATM   52  C43 UNL     1       7.285   0.193   3.122  1.00  0.00           C  
HETATM   53  O9  UNL     1       8.615   0.122   2.716  1.00  0.00           O  
HETATM   54  C44 UNL     1       7.210   1.138   4.291  1.00  0.00           C  
HETATM   55  O10 UNL     1       7.883   0.478   5.350  1.00  0.00           O  
HETATM   56  C45 UNL     1       5.860   1.508   4.765  1.00  0.00           C  
HETATM   57  O11 UNL     1       5.736   2.897   4.870  1.00  0.00           O  
HETATM   58  P2  UNL     1       5.263   3.288   6.440  1.00  0.00           P  
HETATM   59  O12 UNL     1       6.143   2.608   7.445  1.00  0.00           O  
HETATM   60  O13 UNL     1       5.430   4.960   6.653  1.00  0.00           O  
HETATM   61  O14 UNL     1       3.639   2.917   6.663  1.00  0.00           O  
HETATM   62  C46 UNL     1       4.819   0.988   3.762  1.00  0.00           C  
HETATM   63  O15 UNL     1       3.567   1.524   4.083  1.00  0.00           O  
HETATM   64  P3  UNL     1       2.532   0.329   4.657  1.00  0.00           P  
HETATM   65  O16 UNL     1       1.874  -0.470   3.570  1.00  0.00           O  
HETATM   66  O17 UNL     1       3.384  -0.702   5.725  1.00  0.00           O  
HETATM   67  O18 UNL     1       1.298   1.040   5.589  1.00  0.00           O  
HETATM   68  C47 UNL     1       5.254   1.441   2.407  1.00  0.00           C  
HETATM   69  O19 UNL     1       4.210   1.402   1.513  1.00  0.00           O  
HETATM   70  H1  UNL     1      -5.559   5.413  -0.915  1.00  0.00           H  
HETATM   71  H2  UNL     1      -4.551   4.495  -2.105  1.00  0.00           H  
HETATM   72  H3  UNL     1      -3.800   5.481  -0.741  1.00  0.00           H  
HETATM   73  H4  UNL     1      -3.856   3.639   0.587  1.00  0.00           H  
HETATM   74  H5  UNL     1      -4.599   2.681  -0.807  1.00  0.00           H  
HETATM   75  H6  UNL     1      -5.971   4.492   1.252  1.00  0.00           H  
HETATM   76  H7  UNL     1      -6.855   3.743  -0.082  1.00  0.00           H  
HETATM   77  H8  UNL     1      -7.200   2.469   1.934  1.00  0.00           H  
HETATM   78  H9  UNL     1      -5.453   2.425   2.305  1.00  0.00           H  
HETATM   79  H10 UNL     1      -5.352   1.011  -0.012  1.00  0.00           H  
HETATM   80  H11 UNL     1      -7.134   1.139   0.094  1.00  0.00           H  
HETATM   81  H12 UNL     1      -7.307  -0.129   2.160  1.00  0.00           H  
HETATM   82  H13 UNL     1      -5.748  -1.849   2.470  1.00  0.00           H  
HETATM   83  H14 UNL     1      -3.980  -0.069   0.513  1.00  0.00           H  
HETATM   84  H15 UNL     1      -4.105  -1.812   0.329  1.00  0.00           H  
HETATM   85  H16 UNL     1      -3.085  -0.337   2.932  1.00  0.00           H  
HETATM   86  H17 UNL     1      -1.585  -2.208   3.038  1.00  0.00           H  
HETATM   87  H18 UNL     1      -1.254  -3.285   0.875  1.00  0.00           H  
HETATM   88  H19 UNL     1      -3.006  -3.165   0.444  1.00  0.00           H  
HETATM   89  H20 UNL     1      -3.684  -4.495   2.495  1.00  0.00           H  
HETATM   90  H21 UNL     1      -2.289  -6.407   2.743  1.00  0.00           H  
HETATM   91  H22 UNL     1      -0.576  -6.551   0.954  1.00  0.00           H  
HETATM   92  H23 UNL     1      -0.150  -4.772   1.111  1.00  0.00           H  
HETATM   93  H24 UNL     1       0.028  -6.884   3.308  1.00  0.00           H  
HETATM   94  H25 UNL     1       1.821  -5.718   4.190  1.00  0.00           H  
HETATM   95  H26 UNL     1       1.722  -3.266   3.543  1.00  0.00           H  
HETATM   96  H27 UNL     1       1.345  -3.736   1.849  1.00  0.00           H  
HETATM   97  H28 UNL     1       3.745  -4.774   3.384  1.00  0.00           H  
HETATM   98  H29 UNL     1       3.370  -5.101   1.689  1.00  0.00           H  
HETATM   99  H30 UNL     1       5.270  -3.523   2.007  1.00  0.00           H  
HETATM  100  H31 UNL     1       4.232  -2.422   2.938  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.403  -1.079  -1.194  1.00  0.00           H  
HETATM  102  H33 UNL     1       4.549  -3.159  -3.190  1.00  0.00           H  
HETATM  103  H34 UNL     1       3.710  -1.662  -3.563  1.00  0.00           H  
HETATM  104  H35 UNL     1      -0.086  -4.001  -2.100  1.00  0.00           H  
HETATM  105  H36 UNL     1       0.149  -4.106  -3.893  1.00  0.00           H  
HETATM  106  H37 UNL     1      -0.943  -1.761  -3.860  1.00  0.00           H  
HETATM  107  H38 UNL     1      -1.310  -2.067  -2.132  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.345  -4.123  -2.444  1.00  0.00           H  
HETATM  109  H40 UNL     1      -2.091  -4.211  -4.176  1.00  0.00           H  
HETATM  110  H41 UNL     1      -4.479  -3.742  -3.359  1.00  0.00           H  
HETATM  111  H42 UNL     1      -3.908  -2.231  -2.629  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.871  -2.889  -5.684  1.00  0.00           H  
HETATM  113  H44 UNL     1      -5.136  -1.989  -4.850  1.00  0.00           H  
HETATM  114  H45 UNL     1      -2.273  -1.209  -5.423  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.209  -0.211  -4.314  1.00  0.00           H  
HETATM  116  H47 UNL     1      -5.058  -0.374  -6.343  1.00  0.00           H  
HETATM  117  H48 UNL     1      -3.699  -1.145  -7.202  1.00  0.00           H  
HETATM  118  H49 UNL     1      -3.824   1.071  -7.933  1.00  0.00           H  
HETATM  119  H50 UNL     1      -2.288   0.795  -7.029  1.00  0.00           H  
HETATM  120  H51 UNL     1      -3.460   3.085  -6.742  1.00  0.00           H  
HETATM  121  H52 UNL     1      -4.877   2.233  -6.154  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.015   1.846  -3.988  1.00  0.00           H  
HETATM  123  H54 UNL     1      -3.628   3.464  -4.509  1.00  0.00           H  
HETATM  124  H55 UNL     1      -1.350   3.195  -4.777  1.00  0.00           H  
HETATM  125  H56 UNL     1      -1.364   1.413  -4.655  1.00  0.00           H  
HETATM  126  H57 UNL     1      -2.395   1.708  -2.319  1.00  0.00           H  
HETATM  127  H58 UNL     1      -2.337   3.484  -2.613  1.00  0.00           H  
HETATM  128  H59 UNL     1       0.166   3.295  -2.881  1.00  0.00           H  
HETATM  129  H60 UNL     1       0.055   1.520  -2.474  1.00  0.00           H  
HETATM  130  H61 UNL     1      -0.931   3.768  -0.713  1.00  0.00           H  
HETATM  131  H62 UNL     1      -1.019   1.944  -0.411  1.00  0.00           H  
HETATM  132  H63 UNL     1       1.520   3.654  -0.797  1.00  0.00           H  
HETATM  133  H64 UNL     1       1.545   1.903  -0.564  1.00  0.00           H  
HETATM  134  H65 UNL     1       2.045   3.045   1.511  1.00  0.00           H  
HETATM  135  H66 UNL     1       0.552   4.020   1.423  1.00  0.00           H  
HETATM  136  H67 UNL     1       0.760   0.967   1.517  1.00  0.00           H  
HETATM  137  H68 UNL     1      -0.802   1.871   1.610  1.00  0.00           H  
HETATM  138  H69 UNL     1       0.412   1.978   2.998  1.00  0.00           H  
HETATM  139  H70 UNL     1       6.204  -1.855  -1.944  1.00  0.00           H  
HETATM  140  H71 UNL     1       5.259  -0.464  -2.621  1.00  0.00           H  
HETATM  141  H72 UNL     1       9.143  -0.019  -0.280  1.00  0.00           H  
HETATM  142  H73 UNL     1       6.031  -0.266   1.464  1.00  0.00           H  
HETATM  143  H74 UNL     1       7.013  -0.854   3.441  1.00  0.00           H  
HETATM  144  H75 UNL     1       8.803  -0.699   2.195  1.00  0.00           H  
HETATM  145  H76 UNL     1       7.842   2.048   4.105  1.00  0.00           H  
HETATM  146  H77 UNL     1       7.299  -0.309   5.599  1.00  0.00           H  
HETATM  147  H78 UNL     1       5.647   1.052   5.772  1.00  0.00           H  
HETATM  148  H79 UNL     1       4.971   5.258   7.491  1.00  0.00           H  
HETATM  149  H80 UNL     1       3.476   2.417   7.489  1.00  0.00           H  
HETATM  150  H81 UNL     1       4.822  -0.108   3.837  1.00  0.00           H  
HETATM  151  H82 UNL     1       2.912  -1.559   5.823  1.00  0.00           H  
HETATM  152  H83 UNL     1       0.737   0.322   6.003  1.00  0.00           H  
HETATM  153  H84 UNL     1       5.623   2.499   2.530  1.00  0.00           H  
HETATM  154  H85 UNL     1       4.235   2.188   0.898  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   90
CONECT   14   15   91   92
CONECT   15   16   16   93
CONECT   16   17   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45  101
CONECT   24   25  102  103
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34  114  115
CONECT   34   35  116  117
CONECT   35   36  118  119
CONECT   36   37  120  121
CONECT   37   38  122  123
CONECT   38   39  124  125
CONECT   39   40  126  127
CONECT   40   41  128  129
CONECT   41   42  130  131
CONECT   42   43  132  133
CONECT   43   44  134  135
CONECT   44  136  137  138
CONECT   45   46  139  140
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  141
CONECT   50   51
CONECT   51   52   68  142
CONECT   52   53   54  143
CONECT   53  144
CONECT   54   55   56  145
CONECT   55  146
CONECT   56   57   62  147
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  148
CONECT   61  149
CONECT   62   63   68  150
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  151
CONECT   67  152
CONECT   68   69  153
CONECT   69  154
END

HMDB0010070
     RDKit          3D
PIP2(18:0/20:4(5Z,8Z,11Z,14Z))
154154  0  0  0  0  0  0  0  0999 V2000
   -4.6256    4.8006   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    3.5565   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    3.5755    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    2.3928    1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1508    1.0865    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577   -0.0683    1.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -1.0339    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.0339    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.1015    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -2.1348    2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.2673    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -4.4860    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -5.5194    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -5.6219    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -5.9225    2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -5.2965    3.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -4.0098    2.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -4.2524    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -3.1428    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -2.4041    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -1.4068    0.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.6761   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -1.9052   -1.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7230   -2.4947   -2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -3.1781   -2.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.6189   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -1.3919   -2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.4397   -3.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -2.5333   -3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -3.4211   -3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -2.9170   -3.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -2.1878   -4.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -0.9083   -5.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.3699   -6.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.9321   -6.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    2.1438   -6.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    2.3387   -4.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.3069   -4.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    2.5242   -2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.5359   -2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    2.7759   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.8114   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    3.0335    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.9084    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318   -1.0910   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.3689   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    0.5469   -0.5437 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0115    1.5683   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   -0.4463   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.3026    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646    0.6390    1.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2854    0.1934    3.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6147    0.1222    2.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    1.1381    4.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825    0.4781    5.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    1.5082    4.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    2.8968    4.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    3.2877    6.4404 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1432    2.6080    7.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296    4.9600    6.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.9173    6.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    0.9877    3.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5670    1.5239    4.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.3288    4.6575 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8735   -0.4695    3.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.7024    5.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    1.0400    5.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    1.4409    2.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.4022    1.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    5.4129   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    4.4953   -2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    5.4808   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558    3.6393    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    2.6810   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9710    4.4915    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553    3.7431   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2002    2.4693    1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528    2.4251    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    1.0112   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1339    1.1389    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -0.1292    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7478   -1.8494    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.0686    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -1.8123    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.3374    2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -2.2082    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -3.2851    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -3.1648    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -4.4947    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -6.4068    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -6.5509    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -4.7720    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -6.8843    3.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -5.7182    4.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -3.2663    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451   -3.7361    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -4.7739    3.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -5.1007    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697   -3.5234    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -2.4220    2.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.0791   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -3.1587   -3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.6621   -3.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -4.0013   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -4.1056   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.7615   -3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3453   -4.1231   -2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4792   -3.7418   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8705   -2.8885   -5.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1364   -1.9894   -4.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8241    1.0706   -7.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.7952   -7.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    3.0850   -6.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    2.2329   -6.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151    1.8459   -3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    3.4639   -4.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    3.1952   -4.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7602    0.9672    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4122    1.9778    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037   -1.8549   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -0.4638   -2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -0.0195   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -0.2659    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131   -0.8536    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -0.6994    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8416    2.0479    4.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990   -0.3087    5.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    1.0517    5.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    5.2583    7.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.4174    7.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222   -0.1076    3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -1.5591    5.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370    0.3223    6.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234    2.4987    2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    2.1878    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)	HMDB
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate	HMDB
1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol-bisphosphate	HMDB
Phosphatidylinositol diphosphate(18:0/20:4)	HMDB
Phosphatidylinositol diphosphate(18:0/20:4n6)	HMDB
Phosphatidylinositol diphosphate(18:0/20:4W6)	HMDB
Phosphatidylinositol diphosphate(38:4)	HMDB
PIP2(18:0/20:4)	HMDB
PIP2(18:0/20:4n6)	HMDB
PIP2(18:0/20:4W6)	HMDB
PIP2(38:4)	HMDB
PIP2[3',4'](18:0/20:4(5Z,8Z,11Z,14Z))	HMDB

Molecular Formula

C₄₇H₈₅O₁₉P₃

Average Mass

1047.0877

Monoisotopic Mass

1046.489790074

IUPAC Name

{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43?,44?,45+,46?,47+/m1/s1

InChI Key

CNWINRVXAYPOMW-CEQXGSERSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

Phosphatidylinositol-4,5-bisphosphates

Alternative Parents

Substituents

Diacylglycerophosphoinositol-4,5-bisphosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Cyclohexanol
Fatty acid ester
Dialkyl phosphate
Monoalkyl phosphate
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	0.024 g/L	ALOGPS
logP	6	ALOGPS
logP	9.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	0.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	302.57 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	264.39 m³·mol⁻¹	ChemAxon
Polarizability	112.06 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	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004s-9073202602-8dd8007e9ae821f0ddcb	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00p0-3093401400-6a2c693d6fdd4e69dc86	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-2094103101-3ef6d93b1fe9bc79b288	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fus-6092100400-67f5d898c97ed7baecc2	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00pi-9081400100-813f78fba430bc24ae03	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9010100000-4682e8f0c558f5701b4c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000100-e0375b6ba0407127eef5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057j-9051200510-186a26df1a5e98fabaaf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9010100000-669bca3edbf458d73848	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000001002-e5af6879dc071518c9fa	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0629-7003102009-e3d95c5b550da6965295	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0382914200-d715a8d8ced8948a0c46	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Brain

Tissue Locations

All Tissues
Brain

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	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Brain	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0010070

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027253

KNApSAcK ID

Not Available

Chemspider ID

24767947

KEGG Compound ID

C00626

BioCyc ID

Phosphatidylinositols

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480261

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for PIP2(18:0/20:4(5Z,8Z,11Z,14Z)) (MMDBc0047802)

MOL for #<Metabolite:0x00007fca4850cf20>

3D MOL for #<Metabolite:0x00007fca4850cf20>

3D SDF for #<Metabolite:0x00007fca4850cf20>

3D-SDF for #<Metabolite:0x00007fca4850cf20>

PDB for #<Metabolite:0x00007fca4850cf20>

3D PDB for #<Metabolite:0x00007fca4850cf20>

SMILES for #<Metabolite:0x00007fca4850cf20>

INCHI for #<Metabolite:0x00007fca4850cf20>

Structure for #<Metabolite:0x00007fca4850cf20>

3D Structure for #<Metabolite:0x00007fca4850cf20>