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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 13:26:25 UTC

Update Date

2022-11-30 20:08:31 UTC

HMDB ID

HMDB0293283

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-12:0/PGE2)

Description

CDP-DG(i-12:0/PGE2) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(i-12:0/PGE2), in particular, consists of one chain of one 10-methylundecanoyl at the C-1 position and one chain of Prostaglandin E2 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309172115262D          

 67 69  0  0  1  0            999 V2000
   -2.9779   -2.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4792    0.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    1.5274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8378    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    2.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    3.4848    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    3.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    4.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    3.8933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    3.8494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    4.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    3.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    2.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5089    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    5.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    3.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128    3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210    3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5850    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    3.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972    3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5062    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6431    0.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -0.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5660    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    1.4887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0842    1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    1.9525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2263    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    3.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    3.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1690    3.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    4.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    5.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    7.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    7.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    2.1761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8583    2.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    2.2970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1960    3.1399    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  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
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 11 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  0  0  0  0
 54 66  1  0  0  0  0
 66 67  1  1  0  0  0
M  END

HMDB0293283
     RDKit          3D
CDP-DG(i-12:0/PGE2)
140142  0  0  0  0  0  0  0  0999 V2000
  -12.1319    5.1876    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7007    4.1381    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2151    3.9319    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    3.4673   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4983    2.1483   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0374    1.7662   -2.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5892    0.5791   -2.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    1.6619   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9388    0.5066   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4841    0.2109   -1.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6754    1.4697   -1.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5598    1.3632   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.7610   -0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4892    3.0469   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    0.7830   -0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8536    1.3140    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.6734    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.2764    1.1489 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0206    3.1252    2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    4.8974    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    2.3968    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.8164    1.0670 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5462    3.0217    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.6121    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1928    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.1862   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.8933   -0.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3912    0.1228    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007   -0.4214    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    0.3521    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    1.5160    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914   -0.1810    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5760   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -2.3175   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -1.8428   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -0.5718   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190   -0.3048   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838    0.9780   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375    0.9381    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347    2.2621    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    3.4095    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5164    2.5118   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.9947    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -3.2675    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -4.2567    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -3.5346   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -3.7232    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -4.6694    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -4.5540   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -4.6035   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.8555   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.4465   -0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7313   -2.4272   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -3.2301   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.5104   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.7544   -2.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2075   -1.6911   -3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.4884    0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1102   -2.0919    1.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.3987    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -2.9507    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -3.1824    3.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -3.7597    5.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -2.8619    3.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -2.3248    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.0288    2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.3618    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9888    5.7472    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3810    4.6979   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3095    5.8962   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2395    3.2017    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9664    4.5107    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    4.8300    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504    3.1310    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7381    3.3987   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    4.2422   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2707    1.3718    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5933    2.2762   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143    2.5899   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9320    0.1080   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9805    2.5683   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6175   -0.3730   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309172115262D          

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M  END
> <DATABASE_ID>
HMDB0293283

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H73N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-14-10-11-16-21-40(52)63-32(27-60-39(51)20-15-9-7-6-8-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h10,14,22-25,30-35,37,41-43,48-49,53-54H,4-9,11-13,15-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b14-10-,23-22-/t31-,32+,33-,34-,35+,37+,41-,42+,43+/m0/s1

> <INCHI_KEY>
XTRSTNPETPLIIK-ZKCWWABJSA-N

> <FORMULA>
C44H73N3O18P2

> <MOLECULAR_WEIGHT>
994.019

> <EXACT_MASS>
993.436436519

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.43847027450308

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 10-methylundecanoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
4.338727149119979

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2718999239461373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8697147678387385

> <JCHEM_PKA_STRONGEST_BASIC>
0.3038794608558414

> <JCHEM_POLAR_SURFACE_AREA>
320.8

> <JCHEM_REFRACTIVITY>
244.16080000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 10-methylundecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0293283
     RDKit          3D
CDP-DG(i-12:0/PGE2)
140142  0  0  0  0  0  0  0  0999 V2000
  -12.1319    5.1876    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7007    4.1381    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2151    3.9319    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    3.4673   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4983    2.1483   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0374    1.7662   -2.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5892    0.5791   -2.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    1.6619   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9388    0.5066   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4841    0.2109   -1.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6754    1.4697   -1.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5598    1.3632   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.7610   -0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4892    3.0469   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    0.7830   -0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8536    1.3140    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.6734    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.2764    1.1489 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0206    3.1252    2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    4.8974    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    2.3968    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.8164    1.0670 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5462    3.0217    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.6121    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1928    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.1862   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.8933   -0.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3912    0.1228    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007   -0.4214    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    0.3521    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    1.5160    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914   -0.1810    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5760   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -2.3175   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -1.8428   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -0.5718   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190   -0.3048   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838    0.9780   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375    0.9381    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347    2.2621    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    3.4095    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5164    2.5118   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.9947    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -3.2675    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -4.2567    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -3.5346   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -3.7232    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -4.6694    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -4.5540   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -4.6035   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.8555   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.4465   -0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7313   -2.4272   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -3.2301   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.5104   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.7544   -2.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2075   -1.6911   -3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.4884    0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1102   -2.0919    1.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.3987    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -2.9507    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -3.1824    3.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -3.7597    5.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -2.8619    3.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -2.3248    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.0288    2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.3618    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9888    5.7472    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3810    4.6979   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3095    5.8962   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2395    3.2017    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9664    4.5107    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    4.8300    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504    3.1310    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7381    3.3987   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    4.2422   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2707    1.3718    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5933    2.2762   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143    2.5899   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9320    0.1080   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9805    2.5683   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6175   -0.3730   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -0.2700   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    2.3919   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    1.9785   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.7081    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    3.0474   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.7979   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.7818    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    1.0436    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    5.2456    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.0002    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5739    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.2903   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.1035   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.3449    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    1.0591   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    0.4949   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668   -0.0773    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -2.1805    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.5506   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250   -2.4331    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2591   -3.4318   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2891   -1.7909   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744   -2.6692   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7505   -0.7237    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000    0.3263   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899   -0.3111   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170   -1.1644   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8658    1.2184   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    1.8046   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3808    0.1317    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7899    0.8740    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    2.1945    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518    4.2544    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1559    3.6822   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893    3.0511    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2612    3.3530   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8861    1.6229   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3551    2.9129    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -4.4413   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.6774   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -4.1645    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.7237    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -4.5039    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -5.7399    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6629   -5.2203   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -3.9373    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0197   -0.8211   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2864   -4.3846    5.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0      -5.559  -4.818   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.482  -3.644   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.087  -2.227   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.162  -0.995   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.567  -0.198   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.633  -1.180   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.029  -2.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.953  -3.828   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.709   0.052   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.761   1.253   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.030   2.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.564   3.234   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.037   5.060   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -1.397   6.505   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -3.056   6.950   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.180   8.101   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.010   7.268   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       1.588   7.186   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       1.930   8.855   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.724   8.643   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.103   6.661   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.413   5.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.019   4.289   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.550   5.229   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.286   6.987   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.532   8.061   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.711   9.675   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.945   7.389   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.314   8.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.344   6.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.560   7.901   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.786   6.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.025   7.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.454   7.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.873   7.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.155   6.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.478   7.830   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.279   5.409   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.077   3.108   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.016   1.832   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.667   1.759   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.647   0.375   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.794  -0.956   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.480  -1.869   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.924  -2.270   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.338  -2.178   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.762  -1.888   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.248  -0.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.057   0.266   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.516  -0.328   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.310   1.209   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.395   2.779   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.891   2.182   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.147   3.645   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.289   4.683   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.336   5.766   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.354   7.210   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.916   6.364   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.695   8.974   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.787  10.651   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.088  12.173   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.751  13.598   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.867  14.858   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.985   4.062   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.469   5.146   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.301   4.288   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.366   5.861   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   23   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    9   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   66                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   11   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   54   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

COMPND    HMDB0293283
HETATM    1  C1  UNL     1     -12.132   5.188   0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.701   4.138   1.165  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.215   3.932   1.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.833   3.467  -0.323  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.498   2.148  -0.680  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.037   1.766  -2.083  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.589   0.579  -2.481  1.00  0.00           O  
HETATM    8  C7  UNL     1      -8.523   1.662  -2.080  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.939   0.507  -1.901  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.484   0.211  -1.866  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.675   1.470  -1.880  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.560   1.363  -2.767  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.005   1.761  -0.525  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.489   3.047  -0.619  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.837   0.783  -0.304  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.854   1.314   0.718  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.990   2.673   0.964  1.00  0.00           O  
HETATM   18  P1  UNL     1      -1.404   3.276   1.149  1.00  0.00           P  
HETATM   19  O5  UNL     1      -1.021   3.125   2.625  1.00  0.00           O  
HETATM   20  O6  UNL     1      -1.315   4.897   0.667  1.00  0.00           O  
HETATM   21  O7  UNL     1      -0.334   2.397   0.180  1.00  0.00           O  
HETATM   22  P2  UNL     1       0.988   1.816   1.067  1.00  0.00           P  
HETATM   23  O8  UNL     1       1.546   3.022   1.826  1.00  0.00           O  
HETATM   24  O9  UNL     1       0.534   0.612   2.166  1.00  0.00           O  
HETATM   25  O10 UNL     1       2.154   1.193   0.021  1.00  0.00           O  
HETATM   26  C14 UNL     1       2.022  -0.186  -0.181  1.00  0.00           C  
HETATM   27  C15 UNL     1       3.359  -0.893  -0.237  1.00  0.00           C  
HETATM   28  C16 UNL     1       4.391   0.123   0.201  1.00  0.00           C  
HETATM   29  O11 UNL     1       5.701  -0.421   0.124  1.00  0.00           O  
HETATM   30  C17 UNL     1       6.764   0.352   0.484  1.00  0.00           C  
HETATM   31  O12 UNL     1       6.624   1.516   0.877  1.00  0.00           O  
HETATM   32  C18 UNL     1       8.191  -0.181   0.419  1.00  0.00           C  
HETATM   33  C19 UNL     1       8.201  -1.576  -0.057  1.00  0.00           C  
HETATM   34  C20 UNL     1       9.461  -2.317  -0.096  1.00  0.00           C  
HETATM   35  C21 UNL     1      10.591  -1.843  -0.896  1.00  0.00           C  
HETATM   36  C22 UNL     1      11.261  -0.572  -0.495  1.00  0.00           C  
HETATM   37  C23 UNL     1      12.419  -0.305  -1.472  1.00  0.00           C  
HETATM   38  C24 UNL     1      13.084   0.978  -1.118  1.00  0.00           C  
HETATM   39  C25 UNL     1      13.638   0.938   0.276  1.00  0.00           C  
HETATM   40  C26 UNL     1      14.335   2.262   0.614  1.00  0.00           C  
HETATM   41  C27 UNL     1      13.324   3.409   0.511  1.00  0.00           C  
HETATM   42  C28 UNL     1      15.516   2.512  -0.270  1.00  0.00           C  
HETATM   43  O13 UNL     1       3.440  -1.995   0.598  1.00  0.00           O  
HETATM   44  C29 UNL     1       3.003  -3.268   0.442  1.00  0.00           C  
HETATM   45  O14 UNL     1       3.664  -4.257   0.838  1.00  0.00           O  
HETATM   46  C30 UNL     1       1.702  -3.535  -0.215  1.00  0.00           C  
HETATM   47  C31 UNL     1       0.670  -3.723   0.862  1.00  0.00           C  
HETATM   48  C32 UNL     1      -0.429  -4.669   0.547  1.00  0.00           C  
HETATM   49  C33 UNL     1      -1.029  -4.554  -0.790  1.00  0.00           C  
HETATM   50  C34 UNL     1      -2.331  -4.604  -1.043  1.00  0.00           C  
HETATM   51  C35 UNL     1      -3.376  -3.855  -0.273  1.00  0.00           C  
HETATM   52  C36 UNL     1      -3.542  -2.446  -0.798  1.00  0.00           C  
HETATM   53  C37 UNL     1      -4.731  -2.427  -1.718  1.00  0.00           C  
HETATM   54  O15 UNL     1      -5.611  -3.230  -1.492  1.00  0.00           O  
HETATM   55  C38 UNL     1      -4.888  -1.510  -2.859  1.00  0.00           C  
HETATM   56  C39 UNL     1      -6.152  -0.754  -2.957  1.00  0.00           C  
HETATM   57  O16 UNL     1      -7.207  -1.691  -3.065  1.00  0.00           O  
HETATM   58  C40 UNL     1      -3.635  -1.488   0.301  1.00  0.00           C  
HETATM   59  N1  UNL     1      -4.110  -2.092   1.530  1.00  0.00           N  
HETATM   60  C41 UNL     1      -5.404  -2.399   1.683  1.00  0.00           C  
HETATM   61  C42 UNL     1      -5.889  -2.951   2.839  1.00  0.00           C  
HETATM   62  C43 UNL     1      -4.981  -3.182   3.857  1.00  0.00           C  
HETATM   63  N2  UNL     1      -5.443  -3.760   5.088  1.00  0.00           N  
HETATM   64  N3  UNL     1      -3.688  -2.862   3.671  1.00  0.00           N  
HETATM   65  C44 UNL     1      -3.240  -2.325   2.534  1.00  0.00           C  
HETATM   66  O17 UNL     1      -1.998  -2.029   2.389  1.00  0.00           O  
HETATM   67  O18 UNL     1      -4.372  -0.362   0.124  1.00  0.00           O  
HETATM   68  H1  UNL     1     -12.989   5.747   0.564  1.00  0.00           H  
HETATM   69  H2  UNL     1     -12.381   4.698  -0.810  1.00  0.00           H  
HETATM   70  H3  UNL     1     -11.310   5.896  -0.042  1.00  0.00           H  
HETATM   71  H4  UNL     1     -12.239   3.202   0.964  1.00  0.00           H  
HETATM   72  H5  UNL     1     -11.966   4.511   2.179  1.00  0.00           H  
HETATM   73  H6  UNL     1      -9.638   4.830   1.298  1.00  0.00           H  
HETATM   74  H7  UNL     1      -9.950   3.131   1.784  1.00  0.00           H  
HETATM   75  H8  UNL     1      -8.738   3.399  -0.394  1.00  0.00           H  
HETATM   76  H9  UNL     1     -10.150   4.242  -1.042  1.00  0.00           H  
HETATM   77  H10 UNL     1     -10.271   1.372   0.066  1.00  0.00           H  
HETATM   78  H11 UNL     1     -11.593   2.276  -0.730  1.00  0.00           H  
HETATM   79  H12 UNL     1     -10.314   2.590  -2.742  1.00  0.00           H  
HETATM   80  H13 UNL     1     -10.932   0.108  -1.662  1.00  0.00           H  
HETATM   81  H14 UNL     1      -7.980   2.568  -2.231  1.00  0.00           H  
HETATM   82  H15 UNL     1      -8.617  -0.373  -1.754  1.00  0.00           H  
HETATM   83  H16 UNL     1      -6.351  -0.270  -0.850  1.00  0.00           H  
HETATM   84  H17 UNL     1      -6.181   2.392  -2.141  1.00  0.00           H  
HETATM   85  H18 UNL     1      -4.667   1.979  -3.527  1.00  0.00           H  
HETATM   86  H19 UNL     1      -5.746   1.708   0.270  1.00  0.00           H  
HETATM   87  H20 UNL     1      -3.869   3.047  -1.392  1.00  0.00           H  
HETATM   88  H21 UNL     1      -3.301   0.798  -1.269  1.00  0.00           H  
HETATM   89  H22 UNL     1      -3.047   0.782   1.672  1.00  0.00           H  
HETATM   90  H23 UNL     1      -1.806   1.044   0.446  1.00  0.00           H  
HETATM   91  H24 UNL     1      -0.445   5.246   1.008  1.00  0.00           H  
HETATM   92  H25 UNL     1      -0.156   0.000   1.823  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.354  -0.574   0.585  1.00  0.00           H  
HETATM   94  H27 UNL     1       1.468  -0.290  -1.164  1.00  0.00           H  
HETATM   95  H28 UNL     1       3.564  -1.104  -1.301  1.00  0.00           H  
HETATM   96  H29 UNL     1       4.204   0.345   1.271  1.00  0.00           H  
HETATM   97  H30 UNL     1       4.335   1.059  -0.399  1.00  0.00           H  
HETATM   98  H31 UNL     1       8.628   0.495  -0.375  1.00  0.00           H  
HETATM   99  H32 UNL     1       8.667  -0.077   1.395  1.00  0.00           H  
HETATM  100  H33 UNL     1       7.398  -2.181   0.507  1.00  0.00           H  
HETATM  101  H34 UNL     1       7.729  -1.551  -1.109  1.00  0.00           H  
HETATM  102  H35 UNL     1       9.825  -2.433   0.992  1.00  0.00           H  
HETATM  103  H36 UNL     1       9.259  -3.432  -0.343  1.00  0.00           H  
HETATM  104  H37 UNL     1      10.289  -1.791  -1.999  1.00  0.00           H  
HETATM  105  H38 UNL     1      11.374  -2.669  -0.885  1.00  0.00           H  
HETATM  106  H39 UNL     1      11.750  -0.724   0.526  1.00  0.00           H  
HETATM  107  H40 UNL     1      10.700   0.326  -0.417  1.00  0.00           H  
HETATM  108  H41 UNL     1      11.990  -0.311  -2.483  1.00  0.00           H  
HETATM  109  H42 UNL     1      13.117  -1.164  -1.358  1.00  0.00           H  
HETATM  110  H43 UNL     1      13.866   1.218  -1.874  1.00  0.00           H  
HETATM  111  H44 UNL     1      12.323   1.805  -1.222  1.00  0.00           H  
HETATM  112  H45 UNL     1      14.381   0.132   0.404  1.00  0.00           H  
HETATM  113  H46 UNL     1      12.790   0.874   1.014  1.00  0.00           H  
HETATM  114  H47 UNL     1      14.640   2.195   1.664  1.00  0.00           H  
HETATM  115  H48 UNL     1      13.752   4.254   1.092  1.00  0.00           H  
HETATM  116  H49 UNL     1      13.156   3.682  -0.553  1.00  0.00           H  
HETATM  117  H50 UNL     1      12.389   3.051   0.973  1.00  0.00           H  
HETATM  118  H51 UNL     1      15.261   3.353  -0.968  1.00  0.00           H  
HETATM  119  H52 UNL     1      15.886   1.623  -0.781  1.00  0.00           H  
HETATM  120  H53 UNL     1      16.355   2.913   0.371  1.00  0.00           H  
HETATM  121  H54 UNL     1       1.711  -4.441  -0.839  1.00  0.00           H  
HETATM  122  H55 UNL     1       1.477  -2.677  -0.881  1.00  0.00           H  
HETATM  123  H56 UNL     1       1.220  -4.164   1.750  1.00  0.00           H  
HETATM  124  H57 UNL     1       0.355  -2.724   1.222  1.00  0.00           H  
HETATM  125  H58 UNL     1      -1.239  -4.504   1.291  1.00  0.00           H  
HETATM  126  H59 UNL     1      -0.113  -5.740   0.737  1.00  0.00           H  
HETATM  127  H60 UNL     1      -0.301  -4.418  -1.617  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.663  -5.220  -1.866  1.00  0.00           H  
HETATM  129  H62 UNL     1      -3.132  -3.937   0.782  1.00  0.00           H  
HETATM  130  H63 UNL     1      -4.339  -4.439  -0.397  1.00  0.00           H  
HETATM  131  H64 UNL     1      -2.605  -2.301  -1.427  1.00  0.00           H  
HETATM  132  H65 UNL     1      -4.695  -2.071  -3.843  1.00  0.00           H  
HETATM  133  H66 UNL     1      -4.020  -0.821  -2.821  1.00  0.00           H  
HETATM  134  H67 UNL     1      -6.216  -0.193  -3.936  1.00  0.00           H  
HETATM  135  H68 UNL     1      -7.440  -1.963  -2.145  1.00  0.00           H  
HETATM  136  H69 UNL     1      -2.568  -1.118   0.493  1.00  0.00           H  
HETATM  137  H70 UNL     1      -6.135  -2.208   0.895  1.00  0.00           H  
HETATM  138  H71 UNL     1      -6.933  -3.207   2.982  1.00  0.00           H  
HETATM  139  H72 UNL     1      -4.981  -3.589   6.007  1.00  0.00           H  
HETATM  140  H73 UNL     1      -6.286  -4.385   5.070  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7    8   79
CONECT    7   80
CONECT    8    9    9   81
CONECT    9   10   82
CONECT   10   11   56   83
CONECT   11   12   13   84
CONECT   12   85
CONECT   13   14   15   86
CONECT   14   87
CONECT   15   16   67   88
CONECT   16   17   89   90
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   91
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   92
CONECT   25   26
CONECT   26   27   93   94
CONECT   27   28   43   95
CONECT   28   29   96   97
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41   42  114
CONECT   41  115  116  117
CONECT   42  118  119  120
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50   50  127
CONECT   50   51  128
CONECT   51   52  129  130
CONECT   52   53   58  131
CONECT   53   54   54   55
CONECT   55   56  132  133
CONECT   56   57  134
CONECT   57  135
CONECT   58   59   67  136
CONECT   59   60   65
CONECT   60   61   61  137
CONECT   61   62  138
CONECT   62   63   64   64
CONECT   63  139  140
CONECT   64   65
CONECT   65   66   66
END

HMDB0293283
     RDKit          3D
CDP-DG(i-12:0/PGE2)
140142  0  0  0  0  0  0  0  0999 V2000
  -12.1319    5.1876    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7007    4.1381    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2151    3.9319    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8326    3.4673   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4983    2.1483   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0374    1.7662   -2.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5892    0.5791   -2.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    1.6619   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9388    0.5066   -1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4841    0.2109   -1.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6754    1.4697   -1.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5598    1.3632   -2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.7610   -0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4892    3.0469   -0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    0.7830   -0.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8536    1.3140    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.6734    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.2764    1.1489 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0206    3.1252    2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    4.8974    0.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    2.3968    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.8164    1.0670 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5462    3.0217    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.6121    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1928    0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217   -0.1862   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594   -0.8933   -0.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3912    0.1228    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7007   -0.4214    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    0.3521    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6243    1.5160    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914   -0.1810    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5760   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -2.3175   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   -1.8428   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -0.5718   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4190   -0.3048   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838    0.9780   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6375    0.9381    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3347    2.2621    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    3.4095    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5164    2.5118   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395   -1.9947    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -3.2675    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -4.2567    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -3.5346   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -3.7232    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -4.6694    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -4.5540   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -4.6035   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -3.8555   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418   -2.4465   -0.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7313   -2.4272   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -3.2301   -1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.5104   -2.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.7544   -2.9573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2075   -1.6911   -3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.4884    0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1102   -2.0919    1.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.3987    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -2.9507    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -3.1824    3.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431   -3.7597    5.0880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -2.8619    3.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -2.3248    2.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.0288    2.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -0.3618    0.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9888    5.7472    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3810    4.6979   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3095    5.8962   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2395    3.2017    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9664    4.5107    2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6384    4.8300    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504    3.1310    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7381    3.3987   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    4.2422   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2707    1.3718    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5933    2.2762   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3143    2.5899   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9320    0.1080   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9805    2.5683   -2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6175   -0.3730   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -0.2700   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    2.3919   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    1.9785   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.7081    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    3.0474   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.7979   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466    0.7818    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    1.0436    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    5.2456    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.0002    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.5739    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.2903   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.1035   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.3449    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    1.0591   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284    0.4949   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668   -0.0773    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -2.1805    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.5506   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250   -2.4331    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2591   -3.4318   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2891   -1.7909   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744   -2.6692   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7505   -0.7237    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000    0.3263   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899   -0.3111   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1170   -1.1644   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8658    1.2184   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    1.8046   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3808    0.1317    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7899    0.8740    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    2.1945    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518    4.2544    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1559    3.6822   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893    3.0511    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2612    3.3530   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8861    1.6229   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3551    2.9129    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -4.4413   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -2.6774   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -4.1645    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.7237    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -4.5039    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -5.7399    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -4.4180   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -5.2203   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324   -3.9373    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -4.4386   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -2.3015   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -2.0714   -3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -0.8211   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -0.1932   -3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4398   -1.9633   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -1.1179    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1353   -2.2080    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332   -3.2072    2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -3.5887    6.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2864   -4.3846    5.0704 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-4,6,21,23,24-Pentahydroxy-26-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-22-[(3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4,6-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 10-methylundecanoic acid	Generator

Chemical Formula

C₄₄H₇₃N₃O₁₈P₂

Average Molecular Weight

994.019

Monoisotopic Molecular Weight

993.436436519

IUPAC Name

[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 10-methylundecanoate

Traditional Name

[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl 10-methylundecanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C44H73N3O18P2/c1-4-5-12-18-31(48)22-23-33-35(49)26-36(50)34-19-14-10-11-16-21-40(52)63-32(27-60-39(51)20-15-9-7-6-8-13-17-30(2)3)28-61-66(56,57)65-67(58,59)62-29-37(42(54)41(33)53)64-43(34)47-25-24-38(45)46-44(47)55/h10,14,22-25,30-35,37,41-43,48-49,53-54H,4-9,11-13,15-21,26-29H2,1-3H3,(H,56,57)(H,58,59)(H2,45,46,55)/b14-10-,23-22-/t31-,32+,33-,34-,35+,37+,41-,42+,43+/m0/s1

InChI Key

XTRSTNPETPLIIK-ZKCWWABJSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

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	2.21	ALOGPS
logP	4.34	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	320.8 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	244.16 m³·mol⁻¹	ChemAxon
Polarizability	103.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	296.743	32859911
AllCCS	[M+H-H2O]+	297.086	32859911
AllCCS	[M+Na]+	296.279	32859911
AllCCS	[M+NH4]+	296.388	32859911
AllCCS	[M-H]-	296.471	32859911
AllCCS	[M+Na-2H]-	303.287	32859911
AllCCS	[M+HCOO]-	310.726	32859911
DeepCCS	[M+H]+	305.697	30932474
DeepCCS	[M-H]-	303.327	30932474
DeepCCS	[M-2H]-	337.134	30932474
DeepCCS	[M+Na]+	312.014	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/PGE2) 10V, Positive-QTOF	splash10-0bvl-2300000009-1ace150357a332a674e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/PGE2) 20V, Positive-QTOF	splash10-0a4i-6100000039-1b0c0fc97ecf6f2bbf43	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/PGE2) 40V, Positive-QTOF	splash10-0a4i-9500000200-140570d71fdbacbd2d5c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/PGE2) 10V, Negative-QTOF	splash10-0006-0000000009-5b093d6845eb4aaf53b0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/PGE2) 20V, Negative-QTOF	splash10-074m-1400000129-bf525925ba3f31f5f44a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-12:0/PGE2) 40V, Negative-QTOF	splash10-01po-4900000301-3f38ab04ce676b1166bd	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Showing metabocard for CDP-DG(i-12:0/PGE2) (HMDB0293283)

MOL for HMDB0293283 (CDP-DG(i-12:0/PGE2))

3D MOL for HMDB0293283 (CDP-DG(i-12:0/PGE2))

3D SDF for HMDB0293283 (CDP-DG(i-12:0/PGE2))

3D-SDF for HMDB0293283 (CDP-DG(i-12:0/PGE2))

PDB for HMDB0293283 (CDP-DG(i-12:0/PGE2))

3D PDB for HMDB0293283 (CDP-DG(i-12:0/PGE2))

SMILES for HMDB0293283 (CDP-DG(i-12:0/PGE2))

INCHI for HMDB0293283 (CDP-DG(i-12:0/PGE2))

Structure for HMDB0293283 (CDP-DG(i-12:0/PGE2))

3D Structure for HMDB0293283 (CDP-DG(i-12:0/PGE2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra