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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 10:13:58 UTC

Update Date

2022-11-30 20:01:48 UTC

HMDB ID

HMDB0278551

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PIP(16:1(9Z)/PGJ2)

Description

PIP(16:1(9Z)/PGJ2) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(16:1(9Z)/PGJ2), in particular, consists of one chain of 9Z-hexadecenoyl at the C-1 position and one chain of Prostaglandin J2 at the C-2 position. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.

Structure

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


  Mrv1652309132112142D          

 65 66  0  0  1  0            999 V2000
   -1.3243    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.8496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1562    1.7390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0174    1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    2.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0260    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    3.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6567    4.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    4.6767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    5.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    5.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    4.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    3.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1176    4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    3.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    5.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    4.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    3.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    4.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    3.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142    4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7774    2.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6683    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    2.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7392    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0556    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0586   -1.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -1.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    3.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4439    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    3.7803    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    4.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    2.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4758    2.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  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
  7 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 58 64  1  0  0  0  0
 48 64  1  0  0  0  0
 64 65  1  6  0  0  0
M  END

HMDB0278551
     RDKit          3D
PIP(16:1(9Z)/PGJ2)
141142  0  0  0  0  0  0  0  0999 V2000
   15.4863    2.7641    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    3.4701    2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    3.4308    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    1.9875    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2904    1.9559    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101    0.5227    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6857   -0.2290   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -0.7632   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -0.6847   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -2.0549   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -1.9226   -2.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.1515   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -1.0528   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -2.3969   -2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -3.1789   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -2.5914   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -3.0961    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -1.4728   -0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.9283    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.2854   -0.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9457    0.9295    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.7392    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.1340    2.0010 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9452   -1.6095    1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.0214    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    0.1741    2.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    0.6871    2.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5803    1.4211    0.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5272    2.4714    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.6737   -0.3751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8541   -0.6883   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    1.2668   -1.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3923    2.2814   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    0.2958   -2.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6721   -0.0724   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881   -1.0966   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -1.6492    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -2.8854    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325   -1.0731    1.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2760   -0.7323    2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256   -0.6643    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7015   -0.3133    1.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6906    0.8531    2.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6203   -0.2237    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2535    0.7945   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1984    2.2054    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8246    3.1380   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7742    4.5527   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148    0.0822    1.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6757    0.8810    2.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711   -0.2932    2.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2999   -1.6166    2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -2.5349    3.5806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1031   -3.4574    4.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -1.6217    4.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -3.5561    3.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820   -0.8325   -2.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -0.2074   -3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.6021   -3.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.9827   -3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -1.9656   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -2.1354   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.7748   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.5727   -3.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    0.1271   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2056    2.9637    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4918    3.2030    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930    1.6613    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4232    3.0579    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8149    4.5363    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    3.9984    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132    3.8515    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3744    1.4196    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454    1.5563    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835    2.4257    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011    2.5398   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8428    0.0891    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610    0.4954    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7555   -0.3521   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -1.3193   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3239   -0.0884   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0888   -0.2674   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251   -2.7204   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262   -2.4697   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118   -1.3895   -3.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980   -2.9244   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4273   -0.0948   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -1.5442   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -0.4752   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -0.4766   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -2.2136   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309132112142D          

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M  END
> <DATABASE_ID>
HMDB0278551

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C\C=C/CCCC(=O)O1)C=CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(48)59-31-35-32-60-65(57,58)63-45-43(53)42(52)40(50)33(23-20-17-18-22-26-39(49)61-35)27-30-37(47)36(29-28-34(46)24-19-6-4-2)41(51)44(45)62-64(54,55)56/h10-11,17,20,27-30,33-36,40-46,50-53H,3-9,12-16,18-19,21-26,31-32H2,1-2H3,(H,57,58)(H2,54,55,56)/b11-10-,20-17-,29-28+,30-27?/t33-,34-,35+,36-,40+,41+,42-,43+,44+,45-/m0/s1

> <INCHI_KEY>
KXOPRGLVBWIPAK-YXNCLUIOSA-N

> <FORMULA>
C45H76O18P2

> <MOLECULAR_WEIGHT>
967.033

> <EXACT_MASS>
966.450689603

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.46198656981773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
6.549982658000001

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8932226632746816

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9441129048596193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3198430465604636

> <JCHEM_POLAR_SURFACE_AREA>
293.34

> <JCHEM_REFRACTIVITY>
244.6406000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0278551
     RDKit          3D
PIP(16:1(9Z)/PGJ2)
141142  0  0  0  0  0  0  0  0999 V2000
   15.4863    2.7641    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    3.4701    2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    3.4308    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    1.9875    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2904    1.9559    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101    0.5227    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6857   -0.2290   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -0.7632   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -0.6847   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -2.0549   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -1.9226   -2.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.1515   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -1.0528   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -2.3969   -2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -3.1789   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -2.5914   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -3.0961    0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -1.4728   -0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -0.9283    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.2854   -0.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9457    0.9295    0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.7392    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.1340    2.0010 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9452   -1.6095    1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.0214    3.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    0.1741    2.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    0.6871    2.1762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5803    1.4211    0.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5272    2.4714    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8541   -0.6883   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    1.2668   -1.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3923    2.2814   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    0.2958   -2.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6721   -0.0724   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881   -1.0966   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -1.6492    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -2.8854    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325   -1.0731    1.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2760   -0.7323    2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256   -0.6643    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7015   -0.3133    1.8226 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9939   -2.5349    3.5806 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.1031   -3.4574    4.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4640   -0.2074   -3.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.6021   -3.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.9827   -3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -1.9656   -1.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848   -2.1354   -2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -0.7748   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -0.5727   -3.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    0.1271   -1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2056    2.9637    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4918    3.2030    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4930    1.6613    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4232    3.0579    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8149    4.5363    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    3.9984    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132    3.8515    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3744    1.4196    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454    1.5563    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835    2.4257    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011    2.5398   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8428    0.0891    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610    0.4954    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7555   -0.3521   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -1.3193   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0888   -0.2674   -3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251   -2.7204   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0508   -0.5893    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -2.472   0.431   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.360   1.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.025   3.246   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.633   3.536   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.017   4.851   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.648   5.375   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.268   6.256   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.093   7.826   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -1.816   8.730   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -1.777  10.411   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.155   9.732   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.253   8.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.057   7.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.658   6.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.953   7.773   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.513   7.368   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.867   8.211   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.677   9.782   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.908   7.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.178   7.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.440   6.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.651   7.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.008   7.174   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.312   8.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.739   7.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.057   8.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.507   7.648   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.699   6.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.118   5.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.310   3.994   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.083   3.064   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.275   1.536   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.047   0.606   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.753   5.095   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.005   3.531   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.642   3.597   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.901   1.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.730   0.399   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.663  -0.986   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.349  -1.591   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.212  -1.849   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.718  -1.325   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.631   0.007   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.113   0.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.447   2.014   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.811   2.667   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.032   4.382   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.274   3.064   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.104   2.119   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.269   0.651   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.474  -0.711   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.109  -2.521   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.209  -0.349   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.623  -1.341   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.260  -1.509   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.165  -2.809   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.699  -2.679   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.807   5.665   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.829   6.627   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0       0.715   7.057   0.000  0.00  0.00           P+0
HETATM   61  O   UNK     0       0.350   5.490   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.038   8.812   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.300   7.485   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.748   4.525   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       0.888   4.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   58                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   14   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    2   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   64                                                  
CONECT   49   48   50                                                       
CONECT   50   49   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                                                            
CONECT   58    7   59   64                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64   58   48   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

COMPND    HMDB0278551
HETATM    1  C1  UNL     1      15.486   2.764   1.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.496   3.470   2.186  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.124   3.431   1.569  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.664   1.988   1.378  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.290   1.956   0.763  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.810   0.523   0.554  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.686  -0.229  -0.339  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.330  -0.763  -1.476  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.978  -0.685  -2.032  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.362  -2.055  -2.227  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.998  -1.923  -2.818  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.079  -1.151  -1.935  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.678  -1.053  -2.547  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.080  -2.397  -2.764  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.919  -3.179  -1.511  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.009  -2.591  -0.511  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.866  -3.096   0.643  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.280  -1.473  -0.804  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.392  -0.928   0.170  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.715   0.285  -0.371  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.946   0.929   0.765  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.410   0.739   0.727  1.00  0.00           O  
HETATM   23  P1  UNL     1      -1.041  -0.134   2.001  1.00  0.00           P  
HETATM   24  O4  UNL     1      -0.945  -1.609   1.567  1.00  0.00           O  
HETATM   25  O5  UNL     1       0.171  -0.021   3.227  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.431   0.174   2.643  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.563   0.687   2.176  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.580   1.421   0.894  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.527   2.471   0.915  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.683   0.674  -0.375  1.00  0.00           C  
HETATM   31  O8  UNL     1      -3.854  -0.688  -0.189  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.538   1.267  -1.457  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.392   2.281  -1.048  1.00  0.00           O  
HETATM   34  C24 UNL     1      -5.378   0.296  -2.235  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.672  -0.072  -1.647  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.088  -1.097  -0.979  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.821  -1.649   0.325  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.408  -2.885   0.260  1.00  0.00           O  
HETATM   39  C28 UNL     1      -6.932  -1.073   1.659  1.00  0.00           C  
HETATM   40  C29 UNL     1      -8.276  -0.732   2.125  1.00  0.00           C  
HETATM   41  C30 UNL     1      -9.326  -0.664   1.329  1.00  0.00           C  
HETATM   42  C31 UNL     1     -10.701  -0.313   1.823  1.00  0.00           C  
HETATM   43  O11 UNL     1     -10.691   0.853   2.572  1.00  0.00           O  
HETATM   44  C32 UNL     1     -11.620  -0.224   0.653  1.00  0.00           C  
HETATM   45  C33 UNL     1     -11.253   0.795  -0.375  1.00  0.00           C  
HETATM   46  C34 UNL     1     -11.198   2.205   0.109  1.00  0.00           C  
HETATM   47  C35 UNL     1     -10.825   3.138  -1.051  1.00  0.00           C  
HETATM   48  C36 UNL     1     -10.774   4.553  -0.556  1.00  0.00           C  
HETATM   49  C37 UNL     1      -6.015   0.082   1.968  1.00  0.00           C  
HETATM   50  O12 UNL     1      -6.676   0.881   2.938  1.00  0.00           O  
HETATM   51  C38 UNL     1      -4.671  -0.293   2.470  1.00  0.00           C  
HETATM   52  O13 UNL     1      -4.300  -1.617   2.242  1.00  0.00           O  
HETATM   53  P2  UNL     1      -3.994  -2.535   3.581  1.00  0.00           P  
HETATM   54  O14 UNL     1      -5.103  -3.457   4.006  1.00  0.00           O  
HETATM   55  O15 UNL     1      -3.550  -1.622   4.931  1.00  0.00           O  
HETATM   56  O16 UNL     1      -2.661  -3.556   3.237  1.00  0.00           O  
HETATM   57  C39 UNL     1      -4.582  -0.832  -2.854  1.00  0.00           C  
HETATM   58  C40 UNL     1      -3.464  -0.207  -3.583  1.00  0.00           C  
HETATM   59  C41 UNL     1      -2.209  -0.602  -3.526  1.00  0.00           C  
HETATM   60  C42 UNL     1      -1.905  -1.983  -3.136  1.00  0.00           C  
HETATM   61  C43 UNL     1      -0.954  -1.966  -1.959  1.00  0.00           C  
HETATM   62  C44 UNL     1       0.485  -2.135  -2.329  1.00  0.00           C  
HETATM   63  C45 UNL     1       1.047  -0.775  -2.545  1.00  0.00           C  
HETATM   64  O17 UNL     1       1.556  -0.573  -3.684  1.00  0.00           O  
HETATM   65  O18 UNL     1       0.969   0.127  -1.521  1.00  0.00           O  
HETATM   66  H1  UNL     1      15.206   2.964   0.261  1.00  0.00           H  
HETATM   67  H2  UNL     1      16.492   3.203   1.551  1.00  0.00           H  
HETATM   68  H3  UNL     1      15.493   1.661   1.442  1.00  0.00           H  
HETATM   69  H4  UNL     1      14.423   3.058   3.208  1.00  0.00           H  
HETATM   70  H5  UNL     1      14.815   4.536   2.240  1.00  0.00           H  
HETATM   71  H6  UNL     1      12.381   3.998   2.136  1.00  0.00           H  
HETATM   72  H7  UNL     1      13.213   3.852   0.543  1.00  0.00           H  
HETATM   73  H8  UNL     1      13.374   1.420   0.770  1.00  0.00           H  
HETATM   74  H9  UNL     1      12.645   1.556   2.417  1.00  0.00           H  
HETATM   75  H10 UNL     1      10.584   2.426   1.470  1.00  0.00           H  
HETATM   76  H11 UNL     1      11.301   2.540  -0.158  1.00  0.00           H  
HETATM   77  H12 UNL     1      10.843   0.089   1.615  1.00  0.00           H  
HETATM   78  H13 UNL     1       9.761   0.495   0.285  1.00  0.00           H  
HETATM   79  H14 UNL     1      12.756  -0.352  -0.005  1.00  0.00           H  
HETATM   80  H15 UNL     1      12.095  -1.319  -2.074  1.00  0.00           H  
HETATM   81  H16 UNL     1       9.324  -0.088  -1.418  1.00  0.00           H  
HETATM   82  H17 UNL     1      10.089  -0.267  -3.072  1.00  0.00           H  
HETATM   83  H18 UNL     1      10.025  -2.720  -2.820  1.00  0.00           H  
HETATM   84  H19 UNL     1       9.226  -2.470  -1.190  1.00  0.00           H  
HETATM   85  H20 UNL     1       8.112  -1.389  -3.801  1.00  0.00           H  
HETATM   86  H21 UNL     1       7.598  -2.924  -3.097  1.00  0.00           H  
HETATM   87  H22 UNL     1       7.427  -0.095  -1.890  1.00  0.00           H  
HETATM   88  H23 UNL     1       7.021  -1.544  -0.910  1.00  0.00           H  
HETATM   89  H24 UNL     1       5.059  -0.475  -1.843  1.00  0.00           H  
HETATM   90  H25 UNL     1       5.708  -0.477  -3.491  1.00  0.00           H  
HETATM   91  H26 UNL     1       4.036  -2.214  -3.163  1.00  0.00           H  
HETATM   92  H27 UNL     1       5.568  -2.972  -3.582  1.00  0.00           H  
HETATM   93  H28 UNL     1       5.909  -3.316  -0.983  1.00  0.00           H  
HETATM   94  H29 UNL     1       4.538  -4.222  -1.709  1.00  0.00           H  
HETATM   95  H30 UNL     1       1.729  -1.723   0.498  1.00  0.00           H  
HETATM   96  H31 UNL     1       3.051  -0.589   1.013  1.00  0.00           H  
HETATM   97  H32 UNL     1       2.545   1.025  -0.596  1.00  0.00           H  
HETATM   98  H33 UNL     1       1.321   0.560   1.760  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.111   2.040   0.785  1.00  0.00           H  
HETATM  100  H35 UNL     1      -0.053   0.845   3.697  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.780   1.536   2.925  1.00  0.00           H  
HETATM  102  H37 UNL     1      -2.613   2.024   0.938  1.00  0.00           H  
HETATM  103  H38 UNL     1      -4.508   2.937   1.788  1.00  0.00           H  
HETATM  104  H39 UNL     1      -2.637   0.686  -0.835  1.00  0.00           H  
HETATM  105  H40 UNL     1      -3.061  -1.232  -0.149  1.00  0.00           H  
HETATM  106  H41 UNL     1      -3.852   1.846  -2.186  1.00  0.00           H  
HETATM  107  H42 UNL     1      -6.304   1.955  -0.925  1.00  0.00           H  
HETATM  108  H43 UNL     1      -5.602   0.907  -3.188  1.00  0.00           H  
HETATM  109  H44 UNL     1      -7.483   0.689  -1.834  1.00  0.00           H  
HETATM  110  H45 UNL     1      -7.853  -1.721  -1.538  1.00  0.00           H  
HETATM  111  H46 UNL     1      -6.593  -1.861   2.406  1.00  0.00           H  
HETATM  112  H47 UNL     1      -8.398  -0.525   3.196  1.00  0.00           H  
HETATM  113  H48 UNL     1      -9.134  -0.880   0.289  1.00  0.00           H  
HETATM  114  H49 UNL     1     -10.980  -1.131   2.524  1.00  0.00           H  
HETATM  115  H50 UNL     1      -9.760   1.071   2.889  1.00  0.00           H  
HETATM  116  H51 UNL     1     -11.599  -1.218   0.149  1.00  0.00           H  
HETATM  117  H52 UNL     1     -12.651  -0.038   1.038  1.00  0.00           H  
HETATM  118  H53 UNL     1     -10.284   0.497  -0.850  1.00  0.00           H  
HETATM  119  H54 UNL     1     -12.011   0.706  -1.195  1.00  0.00           H  
HETATM  120  H55 UNL     1     -12.156   2.556   0.514  1.00  0.00           H  
HETATM  121  H56 UNL     1     -10.352   2.324   0.838  1.00  0.00           H  
HETATM  122  H57 UNL     1      -9.836   2.817  -1.448  1.00  0.00           H  
HETATM  123  H58 UNL     1     -11.604   3.060  -1.823  1.00  0.00           H  
HETATM  124  H59 UNL     1      -9.726   4.932  -0.506  1.00  0.00           H  
HETATM  125  H60 UNL     1     -11.169   4.583   0.480  1.00  0.00           H  
HETATM  126  H61 UNL     1     -11.374   5.252  -1.174  1.00  0.00           H  
HETATM  127  H62 UNL     1      -6.020   0.717   1.072  1.00  0.00           H  
HETATM  128  H63 UNL     1      -6.386   0.536   3.827  1.00  0.00           H  
HETATM  129  H64 UNL     1      -4.760  -0.293   3.608  1.00  0.00           H  
HETATM  130  H65 UNL     1      -3.044  -2.195   5.548  1.00  0.00           H  
HETATM  131  H66 UNL     1      -3.035  -4.289   2.651  1.00  0.00           H  
HETATM  132  H67 UNL     1      -5.248  -1.275  -3.662  1.00  0.00           H  
HETATM  133  H68 UNL     1      -4.350  -1.667  -2.210  1.00  0.00           H  
HETATM  134  H69 UNL     1      -3.721   0.649  -4.213  1.00  0.00           H  
HETATM  135  H70 UNL     1      -1.406   0.075  -3.762  1.00  0.00           H  
HETATM  136  H71 UNL     1      -1.299  -2.422  -3.985  1.00  0.00           H  
HETATM  137  H72 UNL     1      -2.762  -2.638  -3.017  1.00  0.00           H  
HETATM  138  H73 UNL     1      -1.047  -1.004  -1.413  1.00  0.00           H  
HETATM  139  H74 UNL     1      -1.227  -2.746  -1.207  1.00  0.00           H  
HETATM  140  H75 UNL     1       0.981  -2.715  -1.546  1.00  0.00           H  
HETATM  141  H76 UNL     1       0.520  -2.765  -3.244  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7   77   78
CONECT    7    8    8   79
CONECT    8    9   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   95   96
CONECT   20   21   65   97
CONECT   21   22   98   99
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25  100
CONECT   26   27
CONECT   27   28   51  101
CONECT   28   29   30  102
CONECT   29  103
CONECT   30   31   32  104
CONECT   31  105
CONECT   32   33   34  106
CONECT   33  107
CONECT   34   35   57  108
CONECT   35   36   36  109
CONECT   36   37  110
CONECT   37   38   38   39
CONECT   39   40   49  111
CONECT   40   41   41  112
CONECT   41   42  113
CONECT   42   43   44  114
CONECT   43  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48  124  125  126
CONECT   49   50   51  127
CONECT   50  128
CONECT   51   52  129
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  130
CONECT   56  131
CONECT   57   58  132  133
CONECT   58   59   59  134
CONECT   59   60  135
CONECT   60   61  136  137
CONECT   61   62  138  139
CONECT   62   63  140  141
CONECT   63   64   64   65
END

HMDB0278551
     RDKit          3D
PIP(16:1(9Z)/PGJ2)
141142  0  0  0  0  0  0  0  0999 V2000
   15.4863    2.7641    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4958    3.4701    2.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    3.4308    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    1.9875    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2904    1.9559    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101    0.5227    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6857   -0.2290   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3295   -0.7632   -1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778   -0.6847   -2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -2.0549   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979   -1.9226   -2.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6785   -1.0528   -2.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9192   -3.1789   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5803    1.4211    0.8937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5272    2.4714    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8541   -0.6883   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    1.2668   -1.4572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3923    2.2814   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783    0.2958   -2.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6721   -0.0724   -1.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0881   -1.0966   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8205   -1.6492    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078   -2.8854    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325   -1.0731    1.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2760   -0.7323    2.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256   -0.6643    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8149    4.5363    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,20,22,23,24-pentahydroxy-19-[(3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxy}phosphonate	Generator

Chemical Formula

C₄₅H₇₆O₁₈P₂

Average Molecular Weight

967.033

Monoisotopic Molecular Weight

966.450689603

IUPAC Name

{[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxy}phosphonic acid

Traditional Name

[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C\C=C/CCCC(=O)O1)C=CC(=O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(O)(O)=O

InChI Identifier

InChI=1S/C45H76O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(48)59-31-35-32-60-65(57,58)63-45-43(53)42(52)40(50)33(23-20-17-18-22-26-39(49)61-35)27-30-37(47)36(29-28-34(46)24-19-6-4-2)41(51)44(45)62-64(54,55)56/h10-11,17,20,27-30,33-36,40-46,50-53H,3-9,12-16,18-19,21-26,31-32H2,1-2H3,(H,57,58)(H2,54,55,56)/b11-10-,20-17-,29-28+,30-27?/t33-,34-,35+,36-,40+,41+,42-,43+,44+,45-/m0/s1

InChI Key

KXOPRGLVBWIPAK-YXNCLUIOSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (PMID: 20519312)

golgi apparatus membrane (PMID: 20519312)
cell membrane (PMID: 20519312)

Cell

All cells and tissues (HMDB: HMDB0278551)

Process

Naturally occurring process

Apoptosis (PMID: 11042212)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.63	ALOGPS
logP	6.55	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	293.34 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	244.64 m³·mol⁻¹	ChemAxon
Polarizability	101.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	299.578	32859911
AllCCS	[M+H-H2O]+	299.958	32859911
AllCCS	[M+Na]+	299.069	32859911
AllCCS	[M+NH4]+	299.188	32859911
AllCCS	[M-H]-	298.764	32859911
AllCCS	[M+Na-2H]-	305.53	32859911
AllCCS	[M+HCOO]-	312.925	32859911
DeepCCS	[M+H]+	303.692	30932474
DeepCCS	[M-H]-	301.968	30932474
DeepCCS	[M-2H]-	337.122	30932474
DeepCCS	[M+Na]+	310.59	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGJ2) 10V, Positive-QTOF	splash10-014j-0000000009-35f2d6b90ceae9a27388	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGJ2) 20V, Positive-QTOF	splash10-0l02-2000000079-755480d8ff01289782eb	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGJ2) 40V, Positive-QTOF	splash10-03xr-3400002900-0afe46ca704d1c1515f7	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGJ2) 10V, Negative-QTOF	splash10-014i-0000000009-549f4858b4d5789c0359	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGJ2) 20V, Negative-QTOF	splash10-014i-4010000219-f2629ecb4da51d4971ae	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PIP(16:1(9Z)/PGJ2) 40V, Negative-QTOF	splash10-00or-4020009534-948b86c5b6163e309f0b	2021-10-19	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PIP(16:1(9Z)/PGJ2) (HMDB0278551)

MOL for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

3D MOL for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

3D SDF for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

3D-SDF for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

PDB for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

3D PDB for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

SMILES for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

INCHI for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

Structure for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

3D Structure for HMDB0278551 (PIP(16:1(9Z)/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra