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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-19 14:10:19 UTC

Update Date

2022-11-30 20:10:38 UTC

HMDB ID

HMDB0298166

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(a-25:0/PGJ2/0:0)

Description

(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on (2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate.

Structure

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


  Mrv1652309192116102D          

 55 55  0  0  1  0            999 V2000
   13.5259  -23.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114  -22.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8101  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925  -24.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2403  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9548  -23.9870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9548  -24.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6693  -25.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6693  -23.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3837  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3837  -24.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0982  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8127  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5272  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2416  -23.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561  -22.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6706  -22.3370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7568  -21.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5638  -21.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9763  -22.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7968  -22.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4242  -22.6726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5958  -23.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9827  -24.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1542  -24.8386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5411  -25.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9388  -25.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1104  -25.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8950  -26.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0665  -26.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8511  -27.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 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
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  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  2  0  0  0  0
 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0298166
     RDKit          3D
DG(a-25:0/PGJ2/0:0)
139139  0  0  0  0  0  0  0  0999 V2000
   18.8283   -0.9782    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7216   -0.2263   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9983   -1.1845   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8837   -0.4850   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578   -1.4443   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325   -0.6883   -3.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5879    0.3430   -4.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.0738   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0800   -0.7417   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1287   -0.2072   -1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4665   -0.9653    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   -1.9529    0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193   -0.2523    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    0.9935    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552    1.1847   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3355    1.7879    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933    0.9954    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.4133    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.4746    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -0.9373    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.0654   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -0.6167    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -0.1747    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.6537   -0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.1949    0.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8713    0.9961    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.7222   -1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -1.2630    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.7780    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -0.3992    3.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -0.5250    3.5499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.1279    4.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    1.4633    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    1.3121    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    2.6572    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.6561    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    2.0601   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438    0.5891   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.1485    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    0.2299    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395   -0.0313   -1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    0.4818   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2041   -0.1663   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5808    0.4074   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6078   -0.2276   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7400   -1.7027   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7721   -2.2907    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1260   -1.6397    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6944   -1.7990   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0007   -1.0591   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9753   -1.6015   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3097   -0.8730   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2264   -1.4652    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1414    0.6153   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4871    1.3028   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2554   -1.7829   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6275   -0.2790    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3819   -1.4618    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2232    0.5740   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0405    0.2076    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7104   -1.6865   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5656   -1.9856   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1445   -0.0988   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2877    0.3741   -2.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555   -1.8420   -3.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6876   -2.2534   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5169   -1.4382   -4.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8645    0.7812   -4.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2835    0.9306   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056   -1.7566   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0918   -0.3763   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3814   -0.6112    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3487    1.7564    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6608    1.8802   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774    2.0819   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7769    2.7703    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9676    0.9037    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -0.1449    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    0.9017    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    1.0155   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1996   -1.4203   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105   -1.5960    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -0.3516   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278   -2.0591   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    0.1624    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    1.4152    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.8274   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    0.9903   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -2.1921    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -1.4472    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271   -0.5920    4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    0.1013    5.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    1.8716    4.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    2.1929    3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.9690    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.5948    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.1373    3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    3.3342    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    3.7762    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    2.3062    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    2.4958   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    2.4278   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602    0.3667   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    0.1582    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -0.0944    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309192116102D          

 55 55  0  0  1  0            999 V2000
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   14.2403  -23.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9548  -23.9870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9548  -24.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3837  -24.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7568  -21.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5638  -21.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8950  -26.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0665  -26.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8511  -27.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 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
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
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 43 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0298166

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H84O7/c1-4-6-25-32-43(50)36-37-45-42(35-38-46(45)51)31-27-23-24-29-34-48(53)55-44(39-49)40-54-47(52)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-41(3)5-2/h23,27,35-38,41-45,49-50H,4-22,24-26,28-34,39-40H2,1-3H3/b27-23-,37-36+/t41?,42-,43-,44-,45+/m0/s1

> <INCHI_KEY>
CXJIUQYFFCHETD-KYMPZJGGSA-N

> <FORMULA>
C48H84O7

> <MOLECULAR_WEIGHT>
773.193

> <EXACT_MASS>
772.621705045

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.88458815891701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate

> <ALOGPS_LOGP>
9.61

> <JCHEM_LOGP>
13.966030384333331

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.999950628525156

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.576137968775171

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555716981058

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
231.06180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0298166
     RDKit          3D
DG(a-25:0/PGJ2/0:0)
139139  0  0  0  0  0  0  0  0999 V2000
   18.8283   -0.9782    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7216   -0.2263   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9983   -1.1845   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8837   -0.4850   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578   -1.4443   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325   -0.6883   -3.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5879    0.3430   -4.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.0738   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0800   -0.7417   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1287   -0.2072   -1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4665   -0.9653    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   -1.9529    0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193   -0.2523    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    0.9935    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552    1.1847   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3355    1.7879    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933    0.9954    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.4133    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.4746    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -0.9373    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.0654   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -0.6167    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465   -0.1747    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -0.6537   -0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.1949    0.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8713    0.9961    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-SEP-21         0                                  
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HETATM   50  O   UNK     0      38.343 -47.396   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      40.952 -46.841   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.273 -48.348   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      42.737 -48.823   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      43.057 -50.330   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.522 -50.806   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28    1   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0298166
HETATM    1  C1  UNL     1      18.828  -0.978   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.722  -0.226  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.998  -1.184  -1.316  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.884  -0.485  -2.054  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.158  -1.444  -2.985  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.032  -0.688  -3.707  1.00  0.00           C  
HETATM    7  O1  UNL     1      14.588   0.343  -4.432  1.00  0.00           O  
HETATM    8  C7  UNL     1      13.114  -0.074  -2.680  1.00  0.00           C  
HETATM    9  C8  UNL     1      12.080  -0.742  -2.197  1.00  0.00           C  
HETATM   10  C9  UNL     1      11.129  -0.207  -1.182  1.00  0.00           C  
HETATM   11  C10 UNL     1      11.466  -0.965   0.078  1.00  0.00           C  
HETATM   12  O2  UNL     1      10.899  -1.953   0.539  1.00  0.00           O  
HETATM   13  C11 UNL     1      12.619  -0.252   0.612  1.00  0.00           C  
HETATM   14  C12 UNL     1      12.623   0.994   0.132  1.00  0.00           C  
HETATM   15  C13 UNL     1      11.455   1.185  -0.762  1.00  0.00           C  
HETATM   16  C14 UNL     1      10.335   1.788   0.064  1.00  0.00           C  
HETATM   17  C15 UNL     1      10.093   0.995   1.277  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.992   0.413   1.634  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.760   0.475   0.823  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.387  -0.937   0.450  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.118  -1.065  -0.325  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.938  -0.617   0.448  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.047  -0.175   1.631  1.00  0.00           O  
HETATM   24  O4  UNL     1       3.627  -0.654  -0.078  1.00  0.00           O  
HETATM   25  C21 UNL     1       2.559  -0.195   0.760  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.871   0.996   0.119  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.312   0.722  -1.109  1.00  0.00           O  
HETATM   28  C23 UNL     1       1.540  -1.263   1.038  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.566  -0.778   1.934  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.858  -0.399   3.216  1.00  0.00           C  
HETATM   31  O7  UNL     1       2.106  -0.525   3.550  1.00  0.00           O  
HETATM   32  C25 UNL     1      -0.055   0.128   4.249  1.00  0.00           C  
HETATM   33  C26 UNL     1      -0.608   1.463   3.908  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.562   1.312   2.705  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.088   2.657   2.314  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.151   2.656   1.314  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.071   2.060  -0.013  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.944   0.589  -0.166  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.084  -0.149   0.520  1.00  0.00           C  
HETATM   40  C33 UNL     1      -5.436   0.230   0.033  1.00  0.00           C  
HETATM   41  C34 UNL     1      -5.739  -0.031  -1.401  1.00  0.00           C  
HETATM   42  C35 UNL     1      -7.144   0.482  -1.711  1.00  0.00           C  
HETATM   43  C36 UNL     1      -8.204  -0.166  -0.858  1.00  0.00           C  
HETATM   44  C37 UNL     1      -9.581   0.407  -1.181  1.00  0.00           C  
HETATM   45  C38 UNL     1     -10.608  -0.228  -0.291  1.00  0.00           C  
HETATM   46  C39 UNL     1     -10.740  -1.703  -0.471  1.00  0.00           C  
HETATM   47  C40 UNL     1     -11.772  -2.291   0.478  1.00  0.00           C  
HETATM   48  C41 UNL     1     -13.126  -1.640   0.288  1.00  0.00           C  
HETATM   49  C42 UNL     1     -13.694  -1.799  -1.085  1.00  0.00           C  
HETATM   50  C43 UNL     1     -15.001  -1.059  -1.180  1.00  0.00           C  
HETATM   51  C44 UNL     1     -15.975  -1.602  -0.176  1.00  0.00           C  
HETATM   52  C45 UNL     1     -17.310  -0.873  -0.264  1.00  0.00           C  
HETATM   53  C46 UNL     1     -18.226  -1.465   0.760  1.00  0.00           C  
HETATM   54  C47 UNL     1     -17.141   0.615  -0.038  1.00  0.00           C  
HETATM   55  C48 UNL     1     -18.487   1.303  -0.124  1.00  0.00           C  
HETATM   56  H1  UNL     1      19.255  -1.783  -0.307  1.00  0.00           H  
HETATM   57  H2  UNL     1      19.627  -0.279   0.671  1.00  0.00           H  
HETATM   58  H3  UNL     1      18.382  -1.462   1.208  1.00  0.00           H  
HETATM   59  H4  UNL     1      18.223   0.574  -1.003  1.00  0.00           H  
HETATM   60  H5  UNL     1      17.040   0.208   0.360  1.00  0.00           H  
HETATM   61  H6  UNL     1      17.710  -1.686  -1.996  1.00  0.00           H  
HETATM   62  H7  UNL     1      16.566  -1.986  -0.663  1.00  0.00           H  
HETATM   63  H8  UNL     1      15.144  -0.099  -1.334  1.00  0.00           H  
HETATM   64  H9  UNL     1      16.288   0.374  -2.615  1.00  0.00           H  
HETATM   65  H10 UNL     1      15.855  -1.842  -3.727  1.00  0.00           H  
HETATM   66  H11 UNL     1      14.688  -2.253  -2.384  1.00  0.00           H  
HETATM   67  H12 UNL     1      13.517  -1.438  -4.325  1.00  0.00           H  
HETATM   68  H13 UNL     1      13.865   0.781  -4.937  1.00  0.00           H  
HETATM   69  H14 UNL     1      13.283   0.931  -2.313  1.00  0.00           H  
HETATM   70  H15 UNL     1      11.906  -1.757  -2.561  1.00  0.00           H  
HETATM   71  H16 UNL     1      10.092  -0.376  -1.491  1.00  0.00           H  
HETATM   72  H17 UNL     1      13.381  -0.611   1.290  1.00  0.00           H  
HETATM   73  H18 UNL     1      13.349   1.756   0.347  1.00  0.00           H  
HETATM   74  H19 UNL     1      11.661   1.880  -1.603  1.00  0.00           H  
HETATM   75  H20 UNL     1       9.477   2.082  -0.525  1.00  0.00           H  
HETATM   76  H21 UNL     1      10.777   2.770   0.438  1.00  0.00           H  
HETATM   77  H22 UNL     1      10.968   0.904   1.954  1.00  0.00           H  
HETATM   78  H23 UNL     1       9.012  -0.145   2.591  1.00  0.00           H  
HETATM   79  H24 UNL     1       6.969   0.902   1.442  1.00  0.00           H  
HETATM   80  H25 UNL     1       7.888   1.015  -0.141  1.00  0.00           H  
HETATM   81  H26 UNL     1       8.200  -1.420  -0.166  1.00  0.00           H  
HETATM   82  H27 UNL     1       7.311  -1.596   1.350  1.00  0.00           H  
HETATM   83  H28 UNL     1       6.203  -0.352  -1.200  1.00  0.00           H  
HETATM   84  H29 UNL     1       5.928  -2.059  -0.721  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.977   0.162   1.707  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.137   1.415   0.809  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.629   1.827  -0.043  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.946   0.990  -1.816  1.00  0.00           H  
HETATM   89  H34 UNL     1       2.014  -2.192   1.427  1.00  0.00           H  
HETATM   90  H35 UNL     1       1.015  -1.447   0.071  1.00  0.00           H  
HETATM   91  H36 UNL     1      -0.927  -0.592   4.314  1.00  0.00           H  
HETATM   92  H37 UNL     1       0.421   0.101   5.264  1.00  0.00           H  
HETATM   93  H38 UNL     1      -1.228   1.872   4.724  1.00  0.00           H  
HETATM   94  H39 UNL     1       0.190   2.193   3.664  1.00  0.00           H  
HETATM   95  H40 UNL     1      -0.919   0.969   1.863  1.00  0.00           H  
HETATM   96  H41 UNL     1      -2.317   0.595   3.038  1.00  0.00           H  
HETATM   97  H42 UNL     1      -2.478   3.137   3.264  1.00  0.00           H  
HETATM   98  H43 UNL     1      -1.212   3.334   2.020  1.00  0.00           H  
HETATM   99  H44 UNL     1      -3.421   3.776   1.120  1.00  0.00           H  
HETATM  100  H45 UNL     1      -4.097   2.306   1.874  1.00  0.00           H  
HETATM  101  H46 UNL     1      -2.137   2.496  -0.515  1.00  0.00           H  
HETATM  102  H47 UNL     1      -3.882   2.428  -0.711  1.00  0.00           H  
HETATM  103  H48 UNL     1      -3.060   0.367  -1.267  1.00  0.00           H  
HETATM  104  H49 UNL     1      -2.009   0.158   0.129  1.00  0.00           H  
HETATM  105  H50 UNL     1      -4.066  -0.094   1.605  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.943  -1.236   0.264  1.00  0.00           H  
HETATM  107  H52 UNL     1      -6.161  -0.395   0.634  1.00  0.00           H  
HETATM  108  H53 UNL     1      -5.723   1.275   0.279  1.00  0.00           H  
HETATM  109  H54 UNL     1      -5.702  -1.142  -1.608  1.00  0.00           H  
HETATM  110  H55 UNL     1      -5.072   0.450  -2.118  1.00  0.00           H  
HETATM  111  H56 UNL     1      -7.111   1.578  -1.436  1.00  0.00           H  
HETATM  112  H57 UNL     1      -7.375   0.455  -2.778  1.00  0.00           H  
HETATM  113  H58 UNL     1      -8.051   0.052   0.220  1.00  0.00           H  
HETATM  114  H59 UNL     1      -8.193  -1.264  -0.997  1.00  0.00           H  
HETATM  115  H60 UNL     1      -9.739   0.186  -2.256  1.00  0.00           H  
HETATM  116  H61 UNL     1      -9.604   1.496  -1.050  1.00  0.00           H  
HETATM  117  H62 UNL     1     -11.583   0.305  -0.316  1.00  0.00           H  
HETATM  118  H63 UNL     1     -10.239  -0.051   0.765  1.00  0.00           H  
HETATM  119  H64 UNL     1      -9.791  -2.224  -0.223  1.00  0.00           H  
HETATM  120  H65 UNL     1     -10.985  -1.965  -1.518  1.00  0.00           H  
HETATM  121  H66 UNL     1     -11.405  -2.222   1.499  1.00  0.00           H  
HETATM  122  H67 UNL     1     -11.880  -3.360   0.212  1.00  0.00           H  
HETATM  123  H68 UNL     1     -13.172  -0.596   0.587  1.00  0.00           H  
HETATM  124  H69 UNL     1     -13.791  -2.196   1.021  1.00  0.00           H  
HETATM  125  H70 UNL     1     -13.023  -1.350  -1.872  1.00  0.00           H  
HETATM  126  H71 UNL     1     -13.838  -2.875  -1.328  1.00  0.00           H  
HETATM  127  H72 UNL     1     -14.804   0.011  -0.881  1.00  0.00           H  
HETATM  128  H73 UNL     1     -15.418  -1.071  -2.211  1.00  0.00           H  
HETATM  129  H74 UNL     1     -16.137  -2.663  -0.376  1.00  0.00           H  
HETATM  130  H75 UNL     1     -15.582  -1.479   0.872  1.00  0.00           H  
HETATM  131  H76 UNL     1     -17.709  -1.046  -1.277  1.00  0.00           H  
HETATM  132  H77 UNL     1     -17.909  -1.181   1.784  1.00  0.00           H  
HETATM  133  H78 UNL     1     -18.271  -2.557   0.629  1.00  0.00           H  
HETATM  134  H79 UNL     1     -19.263  -1.080   0.576  1.00  0.00           H  
HETATM  135  H80 UNL     1     -16.528   1.059  -0.868  1.00  0.00           H  
HETATM  136  H81 UNL     1     -16.690   0.857   0.933  1.00  0.00           H  
HETATM  137  H82 UNL     1     -19.167   0.842  -0.838  1.00  0.00           H  
HETATM  138  H83 UNL     1     -18.324   2.360  -0.436  1.00  0.00           H  
HETATM  139  H84 UNL     1     -18.912   1.368   0.907  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    8   67
CONECT    7   68
CONECT    8    9    9   69
CONECT    9   10   70
CONECT   10   11   15   71
CONECT   11   12   12   13
CONECT   13   14   14   72
CONECT   14   15   73
CONECT   15   16   74
CONECT   16   17   75   76
CONECT   17   18   18   77
CONECT   18   19   78
CONECT   19   20   79   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   28   85
CONECT   26   27   86   87
CONECT   27   88
CONECT   28   29   89   90
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53   54  131
CONECT   53  132  133  134
CONECT   54   55  135  136
CONECT   55  137  138  139
END

HMDB0298166
     RDKit          3D
DG(a-25:0/PGJ2/0:0)
139139  0  0  0  0  0  0  0  0999 V2000
   18.8283   -0.9782    0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7216   -0.2263   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9983   -1.1845   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8837   -0.4850   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578   -1.4443   -2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325   -0.6883   -3.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5879    0.3430   -4.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139   -0.0738   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0800   -0.7417   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1287   -0.2072   -1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4665   -0.9653    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   -1.9529    0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6193   -0.2523    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    0.9935    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552    1.1847   -0.7621 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3355    1.7879    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933    0.9954    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.4133    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    0.4746    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -0.9373    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.0654   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -0.6167    0.4481 C   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
(2S)-3-Hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoic acid	Generator

Chemical Formula

C₄₈H₈₄O₇

Average Molecular Weight

773.193

Monoisotopic Molecular Weight

772.621705045

IUPAC Name

(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate

Traditional Name

(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)C=CC1=O

InChI Identifier

InChI=1S/C48H84O7/c1-4-6-25-32-43(50)36-37-45-42(35-38-46(45)51)31-27-23-24-29-34-48(53)55-44(39-49)40-54-47(52)33-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26-30-41(3)5-2/h23,27,35-38,41-45,49-50H,4-22,24-26,28-34,39-40H2,1-3H3/b27-23-,37-36+/t41?,42-,43-,44-,45+/m0/s1

InChI Key

CXJIUQYFFCHETD-KYMPZJGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diradylglycerol
Diacylglycerol
1,2-acyl-sn-glycerol
Fatty alcohol
Glycerolipid
Fatty acid ester
Dicarboxylic acid or derivatives
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0298166)

Process

Not Available

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	9.61	ALOGPS
logP	13.97	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	231.06 m³·mol⁻¹	ChemAxon
Polarizability	98.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	289.233	32859911
AllCCS	[M+H-H2O]+	289.136	32859911
AllCCS	[M+Na]+	289.305	32859911
AllCCS	[M+NH4]+	289.293	32859911
AllCCS	[M-H]-	277.869	32859911
AllCCS	[M+Na-2H]-	284.325	32859911
AllCCS	[M+HCOO]-	291.434	32859911
DeepCCS	[M+H]+	283.884	30932474
DeepCCS	[M-H]-	282.06	30932474
DeepCCS	[M-2H]-	315.301	30932474
DeepCCS	[M+Na]+	289.49	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	41.4071 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6138.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	784.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	436.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	318.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1163.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1966.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1449.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	164.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4095.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1216.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3502.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1409.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	872.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	603.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	806.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.8 seconds	40023050

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 - DG(a-25:0/PGJ2/0:0) 10V, Positive-QTOF	splash10-0002-0000000900-ace367e5ebf8bc961dfb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(a-25:0/PGJ2/0:0) 20V, Positive-QTOF	splash10-0002-0000000900-ace367e5ebf8bc961dfb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(a-25:0/PGJ2/0:0) 40V, Positive-QTOF	splash10-03di-0000900000-258ff33bec6a0219a4db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(a-25:0/PGJ2/0:0) 10V, Positive-QTOF	splash10-0006-0000000900-401fda8846050dab9ddb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(a-25:0/PGJ2/0:0) 20V, Positive-QTOF	splash10-052o-0008800900-315bb9a6041abec0feda	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(a-25:0/PGJ2/0:0) 40V, Positive-QTOF	splash10-000f-0008800900-b5d23bb50c6facc46420	2021-10-21	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

157006273

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

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(a-25:0/PGJ2/0:0) (HMDB0298166)

MOL for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

3D MOL for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

3D SDF for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

3D-SDF for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

PDB for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

3D PDB for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

SMILES for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

INCHI for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

Structure for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

3D Structure for HMDB0298166 (DG(a-25:0/PGJ2/0:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes

Transporters