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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 11:41:17 UTC

Update Date

2022-11-30 20:02:06 UTC

HMDB ID

HMDB0279173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PIP(18:2(9Z,12Z)/PGJ2)

Description

PIP(18:2(9Z,12Z)/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(18:2(9Z,12Z)/PGJ2), in particular, consists of one chain of 9Z,12Z-octadecadienoyl 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


  Mrv1652309132113412D          

 67 68  0  0  1  0            999 V2000
   -1.3531    0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    0.6837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2308    1.5636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1159    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1160    2.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674    3.1862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7952    4.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    4.5310    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    5.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848    5.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    4.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    4.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    3.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    4.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    4.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    5.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    3.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    4.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    4.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148    4.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9077    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8283    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4593    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145    4.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9455    5.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4317    6.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2869    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    2.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    1.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7764    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    2.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    1.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1694    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223    0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0552   -1.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    2.8900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145    3.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029    3.6501    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    4.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739    2.2128    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  2  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  7 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  2  0  0  0  0
 60 66  1  0  0  0  0
 50 66  1  0  0  0  0
 66 67  1  6  0  0  0
M  END

HMDB0279173
     RDKit          3D
PIP(18:2(9Z,12Z)/PGJ2)
145146  0  0  0  0  0  0  0  0999 V2000
   17.3725    0.7205   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8425    0.5836   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4391   -0.5858   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9526   -0.7847   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4180   -1.0456   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -1.2439   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -0.5398   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3555    0.6397    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    0.3681    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377    1.0996    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    2.3152    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    2.3536    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    2.2708    2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8771    1.1102    3.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762   -0.2479    2.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.6345    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.0511    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.4986    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.3567    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.0400   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.4741   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.1112   -0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0770   -0.8709   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.0302   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -0.8523   -1.9324 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2061   -0.0754   -2.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -2.3422   -2.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.0557   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -2.1009   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1866   -2.9451    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4570   -3.3334    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -2.3465    1.8541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2989   -1.6997    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.7450    2.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5175   -2.2356    2.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -0.3136    3.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6445    0.2865    3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -0.1733    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.4710    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9241   -1.5358    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078    0.2802    0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2445    0.2600   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9316    1.3555   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1837    1.3887   -1.7737 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1645    2.3628   -2.7537 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4954    0.0438   -2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7631    0.1390   -3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9621    0.5683   -2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1926    0.6343   -3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4164    1.0619   -2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696   -0.1874   -0.7894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7357    0.5435   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -1.6433   -0.8943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9425   -2.0082   -2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191   -3.3462   -2.3697 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.0628   -4.5988   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934   -3.3719   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5686   -3.3579   -3.9420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.6505    2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.9788    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504    3.0729    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    3.0747    2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    2.7963    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    1.8070    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    2.0544    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    3.0547    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    1.2363   -0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6173    1.3905   -2.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8249   -0.2828   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7428    1.0986   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5847    0.4440   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    1.5250   -1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9252   -1.5218   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7528   -0.4630   -3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7074   -1.6553   -3.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4661    0.0922   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -0.2983   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   -2.0227   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391   -2.0954   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9677   -0.7953   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8365    1.5198   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    0.8370    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716   -0.5319    2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6495    0.7670    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8863    2.6754    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    3.1470    2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.6097    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    3.3435    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309132113412D          

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M  END
> <DATABASE_ID>
HMDB0279173

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\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/C47H78O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(50)61-33-37-34-62-67(59,60)65-47-45(55)44(54)42(52)35(25-22-19-20-24-28-41(51)63-37)29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)46(47)64-66(56,57)58/h9-10,12-13,19,22,29-32,35-38,42-48,52-55H,3-8,11,14-18,20-21,23-28,33-34H2,1-2H3,(H,59,60)(H2,56,57,58)/b10-9-,13-12-,22-19-,31-30+,32-29?/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47-/m0/s1

> <INCHI_KEY>
DVWZMONZNCDDIJ-CJIGXIHSSA-N

> <FORMULA>
C47H78O18P2

> <MOLECULAR_WEIGHT>
993.071

> <EXACT_MASS>
992.466339668

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
104.34366482005083

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

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
7.077198331333334

> <ALOGPS_LOGS>
-3.89

> <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>
254.95920000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-{[(9Z,12Z)-octadeca-9,12-dienoyloxy]methyl}-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

$$$$

HMDB0279173
     RDKit          3D
PIP(18:2(9Z,12Z)/PGJ2)
145146  0  0  0  0  0  0  0  0999 V2000
   17.3725    0.7205   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8425    0.5836   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4391   -0.5858   -2.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9526   -0.7847   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4180   -1.0456   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9562   -1.2439   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -0.5398   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3555    0.6397    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    0.3681    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9377    1.0996    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    2.3152    1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    2.3536    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    2.2708    2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6762   -0.2479    2.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -0.6345    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    0.0511    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019   -0.4986    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.3567    0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.0400   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.4741   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.1112   -0.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0770   -0.8709   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.0302   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4593   -0.8523   -1.9324 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2061   -0.0754   -2.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -2.3422   -2.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -1.0557   -0.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -2.1009   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1866   -2.9451    0.6974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4570   -3.3334    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -2.3465    1.8541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2989   -1.6997    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.7450    2.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5175   -2.2356    2.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -0.3136    3.2069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6445    0.2865    3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -0.1733    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.4710    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9241   -1.5358    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078    0.2802    0.0730 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2445    0.2600   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2504    3.0729    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58135  1  0
 59136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 62141  1  0
 63142  1  0
 63143  1  0
 64144  1  0
 64145  1  0
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      -2.526   0.093   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.456   1.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.164   2.919   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.816   3.174   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.198   4.523   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.816   5.067   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.486   5.948   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.351   7.521   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -2.099   8.458   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.213  10.133   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.518   9.333   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.531   8.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.801   7.475   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.431   6.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.691   7.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.302   7.593   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.658   8.405   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.534   9.999   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.799   7.279   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.167   8.047   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.387   7.033   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.589   8.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.961   7.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.242   8.213   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.711   7.593   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.014   8.514   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.494   7.979   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.765   6.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.213   5.939   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.391   6.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.120   8.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.298   9.439   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.028  10.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.206  11.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.935  13.463   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.563   4.943   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.857   3.386   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.473   3.565   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.793   1.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.663   0.248   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.632  -1.165   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.334  -1.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.220  -2.101   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.739  -1.617   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.686  -0.309   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.183   0.216   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.554   1.676   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.936   2.371   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.201   4.028   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.409   2.808   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.316   1.749   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.042   0.271   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.760  -1.066   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.103  -2.859   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.658  -1.127   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.229  -1.900   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.874  -1.686   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.636  -3.144   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.174  -3.210   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.009   5.395   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.960   6.356   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0       0.379   6.814   0.000  0.00  0.00           P+0
HETATM   63  O   UNK     0       0.171   5.248   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.721   8.660   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.076   7.341   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.922   4.282   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.698   4.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   60                                                  
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   36                                                  
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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   14   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    2   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   66                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60    7   61   66                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64   65                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   62                                                            
CONECT   66   60   50   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

COMPND    HMDB0279173
HETATM    1  C1  UNL     1      17.372   0.720  -1.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.843   0.584  -1.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.439  -0.586  -2.403  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.953  -0.785  -2.410  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.418  -1.046  -1.009  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.956  -1.244  -1.122  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.014  -0.540  -0.572  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.355   0.640   0.301  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.821   0.368   1.638  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.938   1.100   2.281  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.367   2.315   1.715  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.901   2.354   1.472  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.947   2.271   2.584  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.877   1.110   3.465  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.676  -0.248   2.956  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.476  -0.634   2.205  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.254   0.051   0.903  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.002  -0.499   0.238  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.311  -1.357   0.808  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.636  -0.040  -1.010  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.510  -0.474  -1.712  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.242  -0.111  -0.980  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.077  -0.871  -1.604  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.006  -0.030  -1.668  1.00  0.00           O  
HETATM   25  P1  UNL     1      -2.459  -0.852  -1.932  1.00  0.00           P  
HETATM   26  O4  UNL     1      -3.206  -0.075  -2.993  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.031  -2.342  -2.633  1.00  0.00           O  
HETATM   28  O6  UNL     1      -3.340  -1.056  -0.535  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.240  -2.101  -0.539  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.187  -2.945   0.697  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.457  -3.333   1.054  1.00  0.00           O  
HETATM   32  C24 UNL     1      -3.402  -2.347   1.854  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.299  -1.700   1.366  1.00  0.00           O  
HETATM   34  C25 UNL     1      -4.176  -1.745   2.939  1.00  0.00           C  
HETATM   35  O9  UNL     1      -5.518  -2.236   2.911  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.263  -0.314   3.207  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.644   0.286   3.130  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.731  -0.173   2.642  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.211  -0.471   1.320  1.00  0.00           C  
HETATM   40  O10 UNL     1      -7.924  -1.536   1.176  1.00  0.00           O  
HETATM   41  C30 UNL     1      -7.008   0.280   0.073  1.00  0.00           C  
HETATM   42  C31 UNL     1      -8.244   0.260  -0.748  1.00  0.00           C  
HETATM   43  C32 UNL     1      -8.932   1.355  -0.955  1.00  0.00           C  
HETATM   44  C33 UNL     1     -10.184   1.389  -1.774  1.00  0.00           C  
HETATM   45  O11 UNL     1     -10.165   2.363  -2.754  1.00  0.00           O  
HETATM   46  C34 UNL     1     -10.495   0.044  -2.361  1.00  0.00           C  
HETATM   47  C35 UNL     1     -11.763   0.139  -3.174  1.00  0.00           C  
HETATM   48  C36 UNL     1     -12.962   0.568  -2.367  1.00  0.00           C  
HETATM   49  C37 UNL     1     -14.193   0.634  -3.248  1.00  0.00           C  
HETATM   50  C38 UNL     1     -15.416   1.062  -2.472  1.00  0.00           C  
HETATM   51  C39 UNL     1      -5.870  -0.187  -0.789  1.00  0.00           C  
HETATM   52  O12 UNL     1      -4.736   0.543  -0.374  1.00  0.00           O  
HETATM   53  C40 UNL     1      -5.658  -1.643  -0.894  1.00  0.00           C  
HETATM   54  O13 UNL     1      -5.943  -2.008  -2.238  1.00  0.00           O  
HETATM   55  P2  UNL     1      -6.919  -3.346  -2.370  1.00  0.00           P  
HETATM   56  O14 UNL     1      -6.063  -4.599  -2.272  1.00  0.00           O  
HETATM   57  O15 UNL     1      -8.193  -3.372  -1.293  1.00  0.00           O  
HETATM   58  O16 UNL     1      -7.569  -3.358  -3.942  1.00  0.00           O  
HETATM   59  C41 UNL     1      -3.308   0.650   2.625  1.00  0.00           C  
HETATM   60  C42 UNL     1      -3.929   1.979   2.409  1.00  0.00           C  
HETATM   61  C43 UNL     1      -3.250   3.073   2.706  1.00  0.00           C  
HETATM   62  C44 UNL     1      -1.762   3.075   2.632  1.00  0.00           C  
HETATM   63  C45 UNL     1      -1.254   2.796   1.222  1.00  0.00           C  
HETATM   64  C46 UNL     1      -0.138   1.807   1.257  1.00  0.00           C  
HETATM   65  C47 UNL     1       0.919   2.054   0.248  1.00  0.00           C  
HETATM   66  O17 UNL     1       1.646   3.055   0.471  1.00  0.00           O  
HETATM   67  O18 UNL     1       1.044   1.236  -0.806  1.00  0.00           O  
HETATM   68  H1  UNL     1      17.617   1.391  -2.452  1.00  0.00           H  
HETATM   69  H2  UNL     1      17.825  -0.283  -1.767  1.00  0.00           H  
HETATM   70  H3  UNL     1      17.743   1.099  -0.640  1.00  0.00           H  
HETATM   71  H4  UNL     1      15.585   0.444  -0.499  1.00  0.00           H  
HETATM   72  H5  UNL     1      15.431   1.525  -1.965  1.00  0.00           H  
HETATM   73  H6  UNL     1      15.925  -1.522  -2.007  1.00  0.00           H  
HETATM   74  H7  UNL     1      15.753  -0.463  -3.472  1.00  0.00           H  
HETATM   75  H8  UNL     1      13.707  -1.655  -3.072  1.00  0.00           H  
HETATM   76  H9  UNL     1      13.466   0.092  -2.843  1.00  0.00           H  
HETATM   77  H10 UNL     1      13.751  -0.298  -0.298  1.00  0.00           H  
HETATM   78  H11 UNL     1      13.885  -2.023  -0.628  1.00  0.00           H  
HETATM   79  H12 UNL     1      11.639  -2.095  -1.753  1.00  0.00           H  
HETATM   80  H13 UNL     1       9.968  -0.795  -0.736  1.00  0.00           H  
HETATM   81  H14 UNL     1      10.837   1.520  -0.152  1.00  0.00           H  
HETATM   82  H15 UNL     1      12.432   0.837   0.299  1.00  0.00           H  
HETATM   83  H16 UNL     1      11.172  -0.532   2.190  1.00  0.00           H  
HETATM   84  H17 UNL     1       9.650   0.767   3.296  1.00  0.00           H  
HETATM   85  H18 UNL     1       9.886   2.675   0.822  1.00  0.00           H  
HETATM   86  H19 UNL     1       9.562   3.147   2.508  1.00  0.00           H  
HETATM   87  H20 UNL     1       7.657   1.610   0.647  1.00  0.00           H  
HETATM   88  H21 UNL     1       7.723   3.343   0.912  1.00  0.00           H  
HETATM   89  H22 UNL     1       7.283   3.147   3.317  1.00  0.00           H  
HETATM   90  H23 UNL     1       5.950   2.711   2.278  1.00  0.00           H  
HETATM   91  H24 UNL     1       7.721   1.121   4.207  1.00  0.00           H  
HETATM   92  H25 UNL     1       5.995   1.337   4.221  1.00  0.00           H  
HETATM   93  H26 UNL     1       6.781  -0.944   3.867  1.00  0.00           H  
HETATM   94  H27 UNL     1       7.621  -0.540   2.369  1.00  0.00           H  
HETATM   95  H28 UNL     1       4.543  -0.599   2.833  1.00  0.00           H  
HETATM   96  H29 UNL     1       5.558  -1.747   1.962  1.00  0.00           H  
HETATM   97  H30 UNL     1       6.083  -0.143   0.199  1.00  0.00           H  
HETATM   98  H31 UNL     1       5.097   1.136   0.974  1.00  0.00           H  
HETATM   99  H32 UNL     1       2.538   0.008  -2.716  1.00  0.00           H  
HETATM  100  H33 UNL     1       2.484  -1.591  -1.809  1.00  0.00           H  
HETATM  101  H34 UNL     1       1.337  -0.553   0.049  1.00  0.00           H  
HETATM  102  H35 UNL     1       0.316  -1.164  -2.656  1.00  0.00           H  
HETATM  103  H36 UNL     1      -0.135  -1.828  -1.079  1.00  0.00           H  
HETATM  104  H37 UNL     1      -2.778  -2.765  -3.124  1.00  0.00           H  
HETATM  105  H38 UNL     1      -3.914  -2.709  -1.443  1.00  0.00           H  
HETATM  106  H39 UNL     1      -3.696  -3.921   0.369  1.00  0.00           H  
HETATM  107  H40 UNL     1      -5.550  -4.239   1.400  1.00  0.00           H  
HETATM  108  H41 UNL     1      -2.907  -3.295   2.295  1.00  0.00           H  
HETATM  109  H42 UNL     1      -1.501  -1.758   1.951  1.00  0.00           H  
HETATM  110  H43 UNL     1      -3.837  -2.248   3.920  1.00  0.00           H  
HETATM  111  H44 UNL     1      -5.927  -2.200   3.792  1.00  0.00           H  
HETATM  112  H45 UNL     1      -4.054  -0.188   4.358  1.00  0.00           H  
HETATM  113  H46 UNL     1      -5.733   1.300   3.605  1.00  0.00           H  
HETATM  114  H47 UNL     1      -7.520  -0.393   3.434  1.00  0.00           H  
HETATM  115  H48 UNL     1      -6.816   1.376   0.308  1.00  0.00           H  
HETATM  116  H49 UNL     1      -8.575  -0.668  -1.174  1.00  0.00           H  
HETATM  117  H50 UNL     1      -8.583   2.282  -0.518  1.00  0.00           H  
HETATM  118  H51 UNL     1     -10.994   1.641  -1.055  1.00  0.00           H  
HETATM  119  H52 UNL     1     -10.946   2.973  -2.675  1.00  0.00           H  
HETATM  120  H53 UNL     1      -9.680  -0.188  -3.100  1.00  0.00           H  
HETATM  121  H54 UNL     1     -10.564  -0.754  -1.608  1.00  0.00           H  
HETATM  122  H55 UNL     1     -12.016  -0.860  -3.637  1.00  0.00           H  
HETATM  123  H56 UNL     1     -11.668   0.826  -4.024  1.00  0.00           H  
HETATM  124  H57 UNL     1     -12.798   1.585  -1.985  1.00  0.00           H  
HETATM  125  H58 UNL     1     -13.182  -0.143  -1.546  1.00  0.00           H  
HETATM  126  H59 UNL     1     -14.064   1.332  -4.093  1.00  0.00           H  
HETATM  127  H60 UNL     1     -14.422  -0.373  -3.690  1.00  0.00           H  
HETATM  128  H61 UNL     1     -16.152   1.595  -3.124  1.00  0.00           H  
HETATM  129  H62 UNL     1     -15.193   1.720  -1.630  1.00  0.00           H  
HETATM  130  H63 UNL     1     -15.988   0.171  -2.095  1.00  0.00           H  
HETATM  131  H64 UNL     1      -6.086   0.267  -1.814  1.00  0.00           H  
HETATM  132  H65 UNL     1      -5.023   1.504  -0.343  1.00  0.00           H  
HETATM  133  H66 UNL     1      -6.311  -2.296  -0.298  1.00  0.00           H  
HETATM  134  H67 UNL     1      -8.002  -4.106  -0.627  1.00  0.00           H  
HETATM  135  H68 UNL     1      -6.886  -3.665  -4.616  1.00  0.00           H  
HETATM  136  H69 UNL     1      -2.462   0.811   3.343  1.00  0.00           H  
HETATM  137  H70 UNL     1      -2.901   0.398   1.618  1.00  0.00           H  
HETATM  138  H71 UNL     1      -4.920   2.027   1.996  1.00  0.00           H  
HETATM  139  H72 UNL     1      -3.795   3.975   3.000  1.00  0.00           H  
HETATM  140  H73 UNL     1      -1.426   4.130   2.860  1.00  0.00           H  
HETATM  141  H74 UNL     1      -1.270   2.459   3.402  1.00  0.00           H  
HETATM  142  H75 UNL     1      -0.882   3.710   0.718  1.00  0.00           H  
HETATM  143  H76 UNL     1      -2.106   2.431   0.616  1.00  0.00           H  
HETATM  144  H77 UNL     1       0.367   1.914   2.261  1.00  0.00           H  
HETATM  145  H78 UNL     1      -0.573   0.796   1.198  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7    7   79
CONECT    7    8   80
CONECT    8    9   81   82
CONECT    9   10   10   83
CONECT   10   11   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   95   96
CONECT   17   18   97   98
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   99  100
CONECT   22   23   67  101
CONECT   23   24  102  103
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  104
CONECT   28   29
CONECT   29   30   53  105
CONECT   30   31   32  106
CONECT   31  107
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35   36  110
CONECT   35  111
CONECT   36   37   59  112
CONECT   37   38   38  113
CONECT   38   39  114
CONECT   39   40   40   41
CONECT   41   42   51  115
CONECT   42   43   43  116
CONECT   43   44  117
CONECT   44   45   46  118
CONECT   45  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50  126  127
CONECT   50  128  129  130
CONECT   51   52   53  131
CONECT   52  132
CONECT   53   54  133
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  134
CONECT   58  135
CONECT   59   60  136  137
CONECT   60   61   61  138
CONECT   61   62  139
CONECT   62   63  140  141
CONECT   63   64  142  143
CONECT   64   65  144  145
CONECT   65   66   66   67
END

HMDB0279173
     RDKit          3D
PIP(18:2(9Z,12Z)/PGJ2)
145146  0  0  0  0  0  0  0  0999 V2000
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   -2.4624    0.8112    3.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    0.3978    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    2.0267    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    3.9747    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    4.1301    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    2.4589    3.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820    3.7102    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.4309    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    1.9142    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    0.7960    1.1977 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)-3,20,22,23,24-pentahydroxy-19-[(3S)-3-hydroxyoct-1-en-1-yl]-6-{[(9Z,12Z)-octadeca-9,12-dienoyloxy]methyl}-3,8,18-trioxo-2,4,7-trioxa-3-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxy}phosphonate	HMDB

Chemical Formula

C₄₇H₇₈O₁₈P₂

Average Molecular Weight

993.071

Monoisotopic Molecular Weight

992.466339668

IUPAC Name

{[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-{[(9Z,12Z)-octadeca-9,12-dienoyloxy]methyl}-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)-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-{[(9Z,12Z)-octadeca-9,12-dienoyloxy]methyl}-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

CCCCC\C=C/C\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/C47H78O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-40(50)61-33-37-34-62-67(59,60)65-47-45(55)44(54)42(52)35(25-22-19-20-24-28-41(51)63-37)29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)46(47)64-66(56,57)58/h9-10,12-13,19,22,29-32,35-38,42-48,52-55H,3-8,11,14-18,20-21,23-28,33-34H2,1-2H3,(H,59,60)(H2,56,57,58)/b10-9-,13-12-,22-19-,31-30+,32-29?/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47-/m0/s1

InChI Key

DVWZMONZNCDDIJ-CJIGXIHSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Not Available

Direct Parent

Glycerophospholipids

Alternative Parents

Substituents

Glycerophospholipid
Monoalkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

All cells and tissues (HMDB: HMDB0279173)

Cellular substructure

Organelle

Endoplasmic reticulum (PMID: 20519312)

Golgi apparatus membrane (PMID: 20519312)
Cell membrane (PMID: 20519312)

Source

Endogenous

Endogenous (HMDB: HMDB0279173)

Process

Naturally occurring process

Biological process

Cellular process

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	4.1	ALOGPS
logP	7.08	ChemAxon
logS	-3.9	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	25	ChemAxon
Refractivity	254.96 m³·mol⁻¹	ChemAxon
Polarizability	104.34 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]+	304.221	32859911
AllCCS	[M+H-H2O]+	304.652	32859911
AllCCS	[M+Na]+	303.651	32859911
AllCCS	[M+NH4]+	303.784	32859911
AllCCS	[M-H]-	298.966	32859911
AllCCS	[M+Na-2H]-	305.844	32859911
AllCCS	[M+HCOO]-	313.341	32859911
DeepCCS	[M+H]+	305.311	30932474
DeepCCS	[M-H]-	303.588	30932474
DeepCCS	[M-2H]-	338.016	30932474
DeepCCS	[M+Na]+	311.824	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

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(18:2(9Z,12Z)/PGJ2) (HMDB0279173)

MOL for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

3D MOL for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

3D SDF for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

3D-SDF for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

PDB for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

3D PDB for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

SMILES for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

INCHI for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

Structure for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

3D Structure for HMDB0279173 (PIP(18:2(9Z,12Z)/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices