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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 05:56:45 UTC

Update Date

2022-11-30 20:10:11 UTC

HMDB ID

HMDB0297039

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(2:0/PGE1/0:0)

Description

DG(2:0/PGE1/0:0) 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 DG(2:0/PGE1/0:0).

Structure

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


  Mrv1652309192107572D          

 33 33  0  0  1  0            999 V2000
   -0.4459   -8.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -8.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9830   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -9.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864   -6.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5395   -7.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3385   -8.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -9.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969  -10.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2838  -10.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815  -10.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531  -11.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -12.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938  -12.4959    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
  1  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
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0297039
     RDKit          3D
DG(2:0/PGE1/0:0)
 75 75  0  0  0  0  0  0  0  0999 V2000
   -6.3329    3.4072    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    3.7377    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240    3.0796    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    1.5937    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    0.8623   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -0.6377   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3396   -0.8762    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.1478   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.0905   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -2.5730   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2419   -4.0706   -0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -4.3703    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -4.6838   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.6453   -2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -3.8308   -3.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.3270   -1.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0161   -1.5447   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.2942   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.5083    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2634   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.4866   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.8561    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.5299    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    2.6971    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    0.9462    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    1.6490    0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938    0.7900    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.4798    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8687   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    2.5328   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    2.2779   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    3.3066   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623    1.2241    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    2.5680    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    4.2810    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334    3.1130    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    3.3846    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    4.8320    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    3.3423   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    3.5063    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716    1.3450    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    1.2642    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    1.1803   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.0532   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -1.1841   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -1.5867    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -0.7545    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.5318   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -2.0388    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -4.4550   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -4.7441    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -5.1010   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -5.5684   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7786   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.5410   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.4430   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.5884    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -3.2271   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.5073    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -2.0073    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.6086   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.2194   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.3056   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -1.0445    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    1.4731   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.7458    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    2.6260    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.2868    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.5624    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.8032    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.4492   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619    0.8695   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    3.6716    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497    4.1119   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674    2.8431   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 16 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  6
 12 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END


  Mrv1652309192107572D          

 33 33  0  0  1  0            999 V2000
   -0.4459   -8.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -8.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604   -6.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9830   -8.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -9.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864   -6.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5395   -7.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3385   -8.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -9.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969  -10.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2838  -10.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815  -10.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531  -11.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092  -12.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938  -12.4959    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
  1  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
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0297039

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O8/c1-3-4-7-10-19(28)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-20(16-26)17-32-18(2)27/h13-14,19-22,24,26,28,30H,3-12,15-17H2,1-2H3/b14-13+/t19-,20-,21+,22+,24+/m0/s1

> <INCHI_KEY>
YNDZOPCXCVFIES-KCLXVOGESA-N

> <FORMULA>
C25H42O8

> <MOLECULAR_WEIGHT>
470.603

> <EXACT_MASS>
470.287968312

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.16663802173339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.853774305999998

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.932570536539654

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325071224737947

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263135906038921

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
124.4939

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0297039
     RDKit          3D
DG(2:0/PGE1/0:0)
 75 75  0  0  0  0  0  0  0  0999 V2000
   -6.3329    3.4072    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    3.7377    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240    3.0796    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    1.5937    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    0.8623   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -0.6377   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3396   -0.8762    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.1478   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.0905   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -2.5730   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2419   -4.0706   -0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -4.3703    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -4.6838   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.6453   -2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -3.8308   -3.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.3270   -1.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0161   -1.5447   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.2942   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.5083    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2634   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.4866   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.8561    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.5299    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    2.6971    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    0.9462    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    1.6490    0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938    0.7900    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.4798    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8687   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    2.5328   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    2.2779   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    3.3066   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623    1.2241    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    2.5680    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    4.2810    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334    3.1130    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    3.3846    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    4.8320    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    3.3423   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    3.5063    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716    1.3450    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    1.2642    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    1.1803   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.0532   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -1.1841   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -1.5867    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -0.7545    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.5318   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -2.0388    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -4.4550   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -4.7441    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -5.1010   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -5.5684   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7786   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.5410   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.4430   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.5884    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -3.2271   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.5073    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -2.0073    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.6086   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.2194   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.3056   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -1.0445    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    1.4731   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.7458    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    2.6260    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.2868    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.5624    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.8032    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.4492   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619    0.8695   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    3.6716    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497    4.1119   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674    2.8431   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 16 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  6
 12 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
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                                  
HETATM    1  O   UNK     0      -0.832 -14.986   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.166 -14.216   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.500 -14.986   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.166 -12.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.501 -14.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.835 -14.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.835 -16.526   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.169 -17.296   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.169 -14.216   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.502 -14.986   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.502 -16.526   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.836 -14.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.170 -14.986   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.503 -14.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.837 -14.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.171 -14.216   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.504 -14.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.838 -14.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.999 -12.684   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.855 -11.654   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.505 -12.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.275 -13.698   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.807 -13.859   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.245 -14.842   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.565 -16.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.421 -17.379   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.741 -18.885   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.596 -19.916   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.206 -19.361   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.526 -20.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.990 -21.344   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.311 -22.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.775 -23.326   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0297039
HETATM    1  C1  UNL     1      -6.333   3.407   2.642  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.414   3.738   1.491  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.924   3.080   0.225  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.956   1.594   0.446  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.458   0.862  -0.783  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.483  -0.638  -0.541  1.00  0.00           C  
HETATM    7  O1  UNL     1      -7.340  -0.876   0.538  1.00  0.00           O  
HETATM    8  C7  UNL     1      -5.129  -1.148  -0.222  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.571  -2.091  -0.965  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.189  -2.573  -0.595  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.242  -4.071  -0.367  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.965  -4.370   0.965  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.228  -4.684  -1.296  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.850  -3.645  -2.267  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.298  -3.831  -3.340  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.250  -2.327  -1.729  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.016  -1.545  -1.301  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.257  -2.294  -0.246  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.945  -1.508   0.188  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.868  -1.263  -0.953  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.108  -0.487  -0.532  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.755   0.856   0.040  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.025   1.530   0.417  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.931   2.697   0.929  1.00  0.00           O  
HETATM   25  O5  UNL     1       5.267   0.946   0.234  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.482   1.649   0.620  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.094   0.790   1.687  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.422  -0.480   1.225  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.277   1.869  -0.612  1.00  0.00           C  
HETATM   30  O7  UNL     1       8.465   2.533  -0.567  1.00  0.00           O  
HETATM   31  C24 UNL     1       9.671   2.278  -0.023  1.00  0.00           C  
HETATM   32  C25 UNL     1      10.767   3.307  -0.184  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.862   1.224   0.591  1.00  0.00           O  
HETATM   34  H1  UNL     1      -5.874   2.568   3.216  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.409   4.281   3.288  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.333   3.113   2.215  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.382   3.385   1.734  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.439   4.832   1.330  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.203   3.342  -0.581  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.925   3.506   0.010  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.572   1.345   1.313  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.923   1.264   0.658  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.480   1.180  -1.043  1.00  0.00           H  
HETATM   44  H11 UNL     1      -5.800   1.053  -1.649  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.893  -1.184  -1.404  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.952  -1.587   1.123  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.571  -0.755   0.629  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.054  -2.532  -1.823  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.837  -2.039   0.310  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.273  -4.455  -0.624  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.745  -4.744   1.442  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.374  -5.101  -0.723  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.691  -5.568  -1.812  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.755  -1.779  -2.554  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.248  -0.541  -0.944  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.359  -1.443  -2.205  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.902  -2.588   0.609  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.122  -3.227  -0.737  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.556  -0.507   0.541  1.00  0.00           H  
HETATM   60  H27 UNL     1       1.465  -2.007   1.053  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.356  -0.609  -1.715  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.224  -2.219  -1.381  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.690  -0.306  -1.464  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.712  -1.045   0.185  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.168   1.473  -0.671  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.111   0.746   0.954  1.00  0.00           H  
HETATM   67  H34 UNL     1       6.122   2.626   1.032  1.00  0.00           H  
HETATM   68  H35 UNL     1       7.873   1.287   2.287  1.00  0.00           H  
HETATM   69  H36 UNL     1       6.289   0.562   2.486  1.00  0.00           H  
HETATM   70  H37 UNL     1       8.163  -0.803   1.829  1.00  0.00           H  
HETATM   71  H38 UNL     1       6.615   2.449  -1.340  1.00  0.00           H  
HETATM   72  H39 UNL     1       7.362   0.869  -1.179  1.00  0.00           H  
HETATM   73  H40 UNL     1      11.014   3.672   0.833  1.00  0.00           H  
HETATM   74  H41 UNL     1      10.450   4.112  -0.853  1.00  0.00           H  
HETATM   75  H42 UNL     1      11.667   2.843  -0.639  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    8   45
CONECT    7   46
CONECT    8    9    9   47
CONECT    9   10   48
CONECT   10   11   16   49
CONECT   11   12   13   50
CONECT   12   51
CONECT   13   14   52   53
CONECT   14   15   15   16
CONECT   16   17   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   29   67
CONECT   27   28   68   69
CONECT   28   70
CONECT   29   30   71   72
CONECT   30   31
CONECT   31   32   33   33
CONECT   32   73   74   75
END

HMDB0297039
     RDKit          3D
DG(2:0/PGE1/0:0)
 75 75  0  0  0  0  0  0  0  0999 V2000
   -6.3329    3.4072    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4137    3.7377    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240    3.0796    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9556    1.5937    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    0.8623   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -0.6377   -0.5411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3396   -0.8762    0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.1478   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707   -2.0905   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -2.5730   -0.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2419   -4.0706   -0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -4.3703    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -4.6838   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -3.6453   -2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -3.8308   -3.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.3270   -1.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0161   -1.5447   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.2942   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.5083    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.2634   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.4866   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    0.8561    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.5299    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    2.6971    0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    0.9462    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    1.6490    0.6201 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938    0.7900    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.4798    1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8687   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    2.5328   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    2.2779   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    3.3066   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623    1.2241    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8742    2.5680    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    4.2810    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3334    3.1130    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    3.3846    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393    4.8320    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    3.3423   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    3.5063    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716    1.3450    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    1.2642    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4804    1.1803   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005    1.0532   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928   -1.1841   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -1.5867    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -0.7545    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.5318   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -2.0388    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -4.4550   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -4.7441    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -5.1010   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -5.5684   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.7786   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.5410   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -1.4430   -2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -2.5884    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1222   -3.2271   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.5073    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -2.0073    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.6086   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.2194   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -0.3056   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -1.0445    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678    1.4731   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    0.7458    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    2.6260    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.2868    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.5624    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.8032    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6155    2.4492   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619    0.8695   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0142    3.6716    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497    4.1119   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6674    2.8431   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 16 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  6
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  6
 12 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 26 67  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-1-(Acetyloxy)-3-hydroxypropan-2-yl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid	HMDB

Chemical Formula

C₂₅H₄₂O₈

Average Molecular Weight

470.603

Monoisotopic Molecular Weight

470.287968312

IUPAC Name

(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

Traditional Name

(2S)-1-(acetyloxy)-3-hydroxypropan-2-yl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(C)=O

InChI Identifier

InChI=1S/C25H42O8/c1-3-4-7-10-19(28)13-14-22-21(23(29)15-24(22)30)11-8-5-6-9-12-25(31)33-20(16-26)17-32-18(2)27/h13-14,19-22,24,26,28,30H,3-12,15-17H2,1-2H3/b14-13+/t19-,20-,21+,22+,24+/m0/s1

InChI Key

YNDZOPCXCVFIES-KCLXVOGESA-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
Cyclopentanol
Cyclic alcohol
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: HMDB0297039)

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	2.85	ALOGPS
logP	2.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	124.49 m³·mol⁻¹	ChemAxon
Polarizability	54.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	220.172	32859911
AllCCS	[M+H-H2O]+	218.422	32859911
AllCCS	[M+Na]+	222.223	32859911
AllCCS	[M+NH4]+	221.769	32859911
AllCCS	[M-H]-	214.749	32859911
AllCCS	[M+Na-2H]-	217.271	32859911
AllCCS	[M+HCOO]-	220.2	32859911
DeepCCS	[M+H]+	214.35	30932474
DeepCCS	[M-H]-	211.955	30932474
DeepCCS	[M-2H]-	244.937	30932474
DeepCCS	[M+Na]+	220.263	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(2:0/PGE1/0:0),4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O[C@H](COC(C)=O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3356.5	Semi standard non polar	33892256
DG(2:0/PGE1/0:0),4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O[C@H](COC(C)=O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3264.7	Standard non polar	33892256
DG(2:0/PGE1/0:0),4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(CCCCCCC(=O)O[C@H](COC(C)=O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C)O[Si](C)(C)C	3761.7	Standard polar	33892256
DG(2:0/PGE1/0:0),4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[C@H](COC(C)=O)CO[Si](C)(C)C)O[Si](C)(C)C	3365.8	Semi standard non polar	33892256
DG(2:0/PGE1/0:0),4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[C@H](COC(C)=O)CO[Si](C)(C)C)O[Si](C)(C)C	3044.2	Standard non polar	33892256
DG(2:0/PGE1/0:0),4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[C@H](COC(C)=O)CO[Si](C)(C)C)O[Si](C)(C)C	3855.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/PGE1/0:0) 10V, Positive-QTOF	splash10-0006-0000900000-da4a0ee882d2124f3571	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/PGE1/0:0) 20V, Positive-QTOF	splash10-0006-0000900000-da4a0ee882d2124f3571	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/PGE1/0:0) 40V, Positive-QTOF	splash10-001r-1701900000-9388625f6e7af627d2e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/PGE1/0:0) 10V, Positive-QTOF	splash10-000i-0000900000-3e520ab1f4fa8c7e38aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/PGE1/0:0) 20V, Positive-QTOF	splash10-0jor-0400900000-75de858c5aa2dedaf114	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(2:0/PGE1/0:0) 40V, Positive-QTOF	splash10-04i9-0400900000-143a24b8f15e158e06ab	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

157005146

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(2:0/PGE1/0:0) (HMDB0297039)

MOL for HMDB0297039 (DG(2:0/PGE1/0:0))

3D MOL for HMDB0297039 (DG(2:0/PGE1/0:0))

3D SDF for HMDB0297039 (DG(2:0/PGE1/0:0))

3D-SDF for HMDB0297039 (DG(2:0/PGE1/0:0))

PDB for HMDB0297039 (DG(2:0/PGE1/0:0))

3D PDB for HMDB0297039 (DG(2:0/PGE1/0:0))

SMILES for HMDB0297039 (DG(2:0/PGE1/0:0))

INCHI for HMDB0297039 (DG(2:0/PGE1/0:0))

Structure for HMDB0297039 (DG(2:0/PGE1/0:0))

3D Structure for HMDB0297039 (DG(2:0/PGE1/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

Enzymes

Transporters