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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 17:23:58 UTC

Update Date

2022-11-30 20:08:44 UTC

HMDB ID

HMDB0293822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-17:0/5-iso PGF2VI)

Description

CDP-DG(i-17:0/5-iso PGF2VI) 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-17:0/5-iso PGF2VI), in particular, consists of one chain of one 15-methylhexadecanoyl at the C-1 position and one chain of 5-iso Prostaglandin F2alpha-VI 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


  Mrv1652309172119242D          

 70 72  0  0  1  0            999 V2000
   -3.1973    5.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    5.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    4.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    4.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    5.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    5.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270    5.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2556    5.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    6.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7451    6.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    6.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906    6.8681    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    7.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    7.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129    6.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    5.5300    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398    5.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    6.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    4.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.1348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5299    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    2.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012    0.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8382    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1298    2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7648    3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1275    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2845    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8263    2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6320    2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3135    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0547    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3464    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    2.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    4.3058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9701    4.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0727    4.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620    3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    4.1443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2579    3.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    4.9794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2519    4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    4.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7735    3.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    4.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    5.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    6.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8479    7.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    6.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3822    7.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    5.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1289    6.1490    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  1  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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  1  0  0  0
  9 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 11 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 57 69  1  0  0  0  0
 69 70  1  1  0  0  0
M  END

HMDB0293822
     RDKit          3D
CDP-DG(i-17:0/5-iso PGF2VI)
151153  0  0  0  0  0  0  0  0999 V2000
  -15.3174    2.4424   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5346    3.0840   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1175    2.5387   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892    2.8009   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9883    2.2832   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0162    0.7980   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7155    0.1164   -2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5719    0.3345   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7625    0.7559   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361    0.3670   -0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4577    1.5966   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6783    1.8226   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    1.7813    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4348    3.1420    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    0.9140    1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6749    1.6678    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.9145    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    1.6733    2.8654 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1045    0.6470    2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    1.9079    4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.1208    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    3.1720    0.6123 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1811    4.5983    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.9412   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.1601    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    1.0746   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.1481   -1.7929 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3107    0.5504   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.2603   -1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.8054   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.2410   -2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.4951   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.5962    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -0.7128   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -0.4447   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -1.7626   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1053   -2.6267   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889   -2.1790    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925   -2.0514   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8696   -1.1617   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961    0.2961   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191    0.8929   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9731    0.6703   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    1.2517    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589    0.7843    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8853   -0.7221    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5867    1.3814    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.4653   -2.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.8716   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.3076   -3.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -1.9050   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.9628   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0514   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.8498   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -2.1727    0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3604   -2.2624   -0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4697   -2.4447    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118   -1.1473   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -0.5918   -1.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8441   -1.7272   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4050    1.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8214   -2.2945    2.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577   -2.1730    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.9999    4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934   -4.0200    4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -4.8714    5.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -4.1320    3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -3.3066    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.5280    2.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -0.2730    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3135    2.1446   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5157    3.1371   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7810    1.5211   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0027    2.8434    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4760    4.1986   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5755    3.0228    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1888    1.4488   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3515    3.8718   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9831    2.2781   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309172119242D          

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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 11 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 57 69  1  0  0  0  0
 69 70  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0293822

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(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/C47H81N3O18P2/c1-4-5-15-21-34(51)25-26-36-38(52)29-39(53)37-22-18-19-24-43(55)66-35(30-63-42(54)23-17-14-12-10-8-6-7-9-11-13-16-20-33(2)3)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h18-19,25-28,33-40,44-46,51-53,56-57H,4-17,20-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b19-18-,26-25-/t34-,35-,36+,37-,38-,39+,40-,44+,45-,46-/m1/s1

> <INCHI_KEY>
CBBTWKPLSBFVKF-QQDMIZQVSA-N

> <FORMULA>
C47H81N3O18P2

> <MOLECULAR_WEIGHT>
1038.116

> <EXACT_MASS>
1037.499036776

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
109.5403468572708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl 15-methylhexadecanoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
5.055025371980802

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8686181912714122

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.26524211582834667

> <JCHEM_PKA_STRONGEST_BASIC>
3.271851356389077

> <JCHEM_POLAR_SURFACE_AREA>
323.96000000000004

> <JCHEM_REFRACTIVITY>
258.84780000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxopyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl 15-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0293822
     RDKit          3D
CDP-DG(i-17:0/5-iso PGF2VI)
151153  0  0  0  0  0  0  0  0999 V2000
  -15.3174    2.4424   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5346    3.0840   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1175    2.5387   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892    2.8009   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9883    2.2832   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0162    0.7980   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7155    0.1164   -2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5719    0.3345   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7625    0.7559   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361    0.3670   -0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4577    1.5966   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6783    1.8226   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    1.7813    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4348    3.1420    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    0.9140    1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6749    1.6678    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.9145    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    1.6733    2.8654 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1045    0.6470    2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    1.9079    4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.1208    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    3.1720    0.6123 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1811    4.5983    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.9412   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.1601    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    1.0746   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.1481   -1.7929 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3107    0.5504   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.2603   -1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.8054   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.2410   -2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.4951   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.5962    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -0.7128   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -0.4447   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -1.7626   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1053   -2.6267   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889   -2.1790    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925   -2.0514   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8696   -1.1617   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961    0.2961   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191    0.8929   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9731    0.6703   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    1.2517    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589    0.7843    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8853   -0.7221    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5867    1.3814    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.4653   -2.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.8716   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.3076   -3.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -1.9050   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.9628   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0514   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.8498   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -2.1727    0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3604   -2.2624   -0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4697   -2.4447    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118   -1.1473   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -0.5918   -1.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8441   -1.7272   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4050    1.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8214   -2.2945    2.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577   -2.1730    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.9999    4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934   -4.0200    4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -4.8714    5.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -4.1320    3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -3.3066    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.5280    2.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -0.2730    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3135    2.1446   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5157    3.1371   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7810    1.5211   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0027    2.8434    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4760    4.1986   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5755    3.0228    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1888    1.4488   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3515    3.8718   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9831    2.2781   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4112    2.5086   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4701    2.7685   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4152    0.5091   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1245    0.0969   -3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2880   -0.3263   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    1.4552    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -0.1093    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.4822   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    2.2805   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    1.5944    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.5074    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    1.0035    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    2.5722    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    2.0554    3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.1241    4.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    3.6849   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    0.1985    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.9793   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    2.2047   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4918   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    0.5252   -3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    1.7533   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    2.4078   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1544    1.1415    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    0.4524    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867   -1.4077   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3055   -1.2329    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5367    0.0926   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    0.1513   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1410   -1.6458   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996   -2.3251   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897   -3.6332   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3004   -2.8588    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064   -1.2609    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -2.9465    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738   -3.1134   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4251   -1.9083    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3968   -1.4884   -2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9794   -1.3151   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785    0.6949   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1782    0.7588   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3419    1.9919   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2549    0.3923    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2640    1.0704   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   -0.4439   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9893    1.0897    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585    2.3737    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7119    1.1855    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6207   -1.0029    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2395   -1.1625    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8924   -1.1587    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450    1.9105    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8222    0.6411    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670    2.1573    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -1.3722   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -2.4238   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -3.6591   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -4.0136   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -1.0975   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.5576    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9695   -3.2299    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971   -3.2179   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -3.3615    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4827   -1.5063   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161   -0.3039   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2892   -0.1950   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9147   -2.2866   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -1.2017    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731   -1.3670    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -2.8507    4.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -4.9826    6.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076   -5.3817    5.3048 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
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 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
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 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 27 48  1  0
 48 49  1  0
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 51 52  1  0
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 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
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 55 61  1  0
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 67 68  1  0
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 61 70  1  0
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 68 62  1  0
 70 15  1  0
  1 71  1  0
  1 72  1  0
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  3 76  1  0
  3 77  1  0
  4 78  1  0
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  6 82  1  1
  7 83  1  0
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  9 85  1  0
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 12 88  1  0
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 15 91  1  6
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 16 93  1  0
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 24 95  1  0
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 64149  1  0
 66150  1  0
 66151  1  0
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      -5.968   9.753   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.377   9.852   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.676   8.480   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.138   8.401   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.521   6.990   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.301   9.694   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.002  11.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.540  11.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.237   9.615   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.477  11.155   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.812  11.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.258  11.223   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.607  12.355   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       6.143  12.821   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       5.402  14.341   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.016  14.296   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.304  11.723   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       7.994  10.323   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       9.594  10.915   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.839  11.784   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.202   8.773   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.736   7.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.235   5.852   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.456   4.526   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.033   3.927   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.616   3.285   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.762   1.714   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.047   4.101   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.631   4.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.702   5.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.042   4.745   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.228   5.755   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.474   4.816   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.771   5.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.065   4.809   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.420   5.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.798   4.836   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.202   5.557   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.676   4.995   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.180   5.488   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.452   4.526   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.835   5.278   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.513   2.942   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.166   4.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.814   3.772   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.982   2.152   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.217   3.379   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.605   3.737   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.458   4.924   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.017   6.477   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.319   8.037   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.811   7.577   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.002   8.939   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.289   7.075   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.701   7.736   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.215   6.205   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.880   9.295   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.070   8.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.597   8.205   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.407   8.147   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.911   6.420   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      11.054   8.735   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.685   9.371   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.284  10.989   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.621  11.730   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.649  13.269   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.304  12.323   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.580  13.837   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.326  10.824   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.841  11.478   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   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   67                                                  
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   44                                                  
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                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   23   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    9   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   69                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   11   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   57   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

COMPND    HMDB0293822
HETATM    1  C1  UNL     1     -15.317   2.442  -1.604  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.535   3.084  -0.497  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.117   2.539  -0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.389   2.801  -1.727  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.988   2.283  -1.710  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.016   0.798  -1.481  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.716   0.116  -2.458  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.572   0.335  -1.465  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.762   0.756  -0.545  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.336   0.367  -0.434  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.458   1.597  -0.350  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.678   1.823  -1.468  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.768   1.781   0.959  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.435   3.142   1.095  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.537   0.914   1.165  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.675   1.668   2.184  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.656   0.914   2.685  1.00  0.00           O  
HETATM   18  P1  UNL     1      -1.186   1.673   2.865  1.00  0.00           P  
HETATM   19  O5  UNL     1      -0.104   0.647   2.504  1.00  0.00           O  
HETATM   20  O6  UNL     1      -0.972   1.908   4.556  1.00  0.00           O  
HETATM   21  O7  UNL     1      -0.993   3.121   2.140  1.00  0.00           O  
HETATM   22  P2  UNL     1      -0.355   3.172   0.612  1.00  0.00           P  
HETATM   23  O8  UNL     1       0.181   4.598   0.408  1.00  0.00           O  
HETATM   24  O9  UNL     1      -1.500   2.941  -0.603  1.00  0.00           O  
HETATM   25  O10 UNL     1       0.990   2.160   0.424  1.00  0.00           O  
HETATM   26  C14 UNL     1       0.571   1.075  -0.334  1.00  0.00           C  
HETATM   27  C15 UNL     1       0.948   1.148  -1.793  1.00  0.00           C  
HETATM   28  C16 UNL     1       2.311   0.550  -1.973  1.00  0.00           C  
HETATM   29  O11 UNL     1       3.316   1.260  -1.278  1.00  0.00           O  
HETATM   30  C17 UNL     1       4.626   0.805  -1.353  1.00  0.00           C  
HETATM   31  O12 UNL     1       4.823  -0.241  -2.051  1.00  0.00           O  
HETATM   32  C18 UNL     1       5.746   1.495  -0.662  1.00  0.00           C  
HETATM   33  C19 UNL     1       6.291   0.596   0.406  1.00  0.00           C  
HETATM   34  C20 UNL     1       6.824  -0.713  -0.085  1.00  0.00           C  
HETATM   35  C21 UNL     1       7.958  -0.445  -1.060  1.00  0.00           C  
HETATM   36  C22 UNL     1       8.521  -1.763  -1.590  1.00  0.00           C  
HETATM   37  C23 UNL     1       9.105  -2.627  -0.549  1.00  0.00           C  
HETATM   38  C24 UNL     1      10.289  -2.179   0.201  1.00  0.00           C  
HETATM   39  C25 UNL     1      11.593  -2.051  -0.456  1.00  0.00           C  
HETATM   40  C26 UNL     1      11.870  -1.162  -1.579  1.00  0.00           C  
HETATM   41  C27 UNL     1      11.696   0.296  -1.421  1.00  0.00           C  
HETATM   42  C28 UNL     1      12.519   0.893  -0.295  1.00  0.00           C  
HETATM   43  C29 UNL     1      13.973   0.670  -0.514  1.00  0.00           C  
HETATM   44  C30 UNL     1      14.918   1.252   0.468  1.00  0.00           C  
HETATM   45  C31 UNL     1      14.759   0.784   1.859  1.00  0.00           C  
HETATM   46  C32 UNL     1      14.885  -0.722   1.991  1.00  0.00           C  
HETATM   47  C33 UNL     1      13.587   1.381   2.550  1.00  0.00           C  
HETATM   48  O13 UNL     1      -0.027   0.465  -2.507  1.00  0.00           O  
HETATM   49  C34 UNL     1      -0.204  -0.872  -2.711  1.00  0.00           C  
HETATM   50  O14 UNL     1      -0.373  -1.308  -3.880  1.00  0.00           O  
HETATM   51  C35 UNL     1      -0.216  -1.905  -1.621  1.00  0.00           C  
HETATM   52  C36 UNL     1      -1.214  -2.963  -1.871  1.00  0.00           C  
HETATM   53  C37 UNL     1      -2.288  -3.051  -1.123  1.00  0.00           C  
HETATM   54  C38 UNL     1      -2.878  -1.850  -0.485  1.00  0.00           C  
HETATM   55  C39 UNL     1      -4.153  -2.173   0.271  1.00  0.00           C  
HETATM   56  C40 UNL     1      -5.360  -2.262  -0.597  1.00  0.00           C  
HETATM   57  O15 UNL     1      -6.470  -2.445   0.211  1.00  0.00           O  
HETATM   58  C41 UNL     1      -5.612  -1.147  -1.539  1.00  0.00           C  
HETATM   59  C42 UNL     1      -7.019  -0.592  -1.509  1.00  0.00           C  
HETATM   60  O16 UNL     1      -7.844  -1.727  -1.285  1.00  0.00           O  
HETATM   61  C43 UNL     1      -4.287  -1.405   1.534  1.00  0.00           C  
HETATM   62  N1  UNL     1      -4.821  -2.295   2.558  1.00  0.00           N  
HETATM   63  C44 UNL     1      -6.058  -2.173   3.075  1.00  0.00           C  
HETATM   64  C45 UNL     1      -6.584  -3.000   4.037  1.00  0.00           C  
HETATM   65  C46 UNL     1      -5.793  -4.020   4.503  1.00  0.00           C  
HETATM   66  N2  UNL     1      -6.331  -4.871   5.490  1.00  0.00           N  
HETATM   67  N3  UNL     1      -4.573  -4.132   3.987  1.00  0.00           N  
HETATM   68  C47 UNL     1      -4.074  -3.307   3.040  1.00  0.00           C  
HETATM   69  O17 UNL     1      -2.883  -3.528   2.632  1.00  0.00           O  
HETATM   70  O18 UNL     1      -4.970  -0.273   1.571  1.00  0.00           O  
HETATM   71  H1  UNL     1     -16.313   2.145  -1.216  1.00  0.00           H  
HETATM   72  H2  UNL     1     -15.516   3.137  -2.449  1.00  0.00           H  
HETATM   73  H3  UNL     1     -14.781   1.521  -1.948  1.00  0.00           H  
HETATM   74  H4  UNL     1     -15.003   2.843   0.477  1.00  0.00           H  
HETATM   75  H5  UNL     1     -14.476   4.199  -0.648  1.00  0.00           H  
HETATM   76  H6  UNL     1     -12.576   3.023   0.376  1.00  0.00           H  
HETATM   77  H7  UNL     1     -13.189   1.449  -0.226  1.00  0.00           H  
HETATM   78  H8  UNL     1     -12.352   3.872  -1.982  1.00  0.00           H  
HETATM   79  H9  UNL     1     -12.983   2.278  -2.535  1.00  0.00           H  
HETATM   80  H10 UNL     1     -10.411   2.509  -2.603  1.00  0.00           H  
HETATM   81  H11 UNL     1     -10.470   2.768  -0.847  1.00  0.00           H  
HETATM   82  H12 UNL     1     -11.415   0.509  -0.491  1.00  0.00           H  
HETATM   83  H13 UNL     1     -11.125   0.097  -3.271  1.00  0.00           H  
HETATM   84  H14 UNL     1      -9.288  -0.326  -2.241  1.00  0.00           H  
HETATM   85  H15 UNL     1      -9.122   1.455   0.229  1.00  0.00           H  
HETATM   86  H16 UNL     1      -7.254  -0.109   0.588  1.00  0.00           H  
HETATM   87  H17 UNL     1      -7.185   2.482  -0.377  1.00  0.00           H  
HETATM   88  H18 UNL     1      -6.164   2.281  -2.201  1.00  0.00           H  
HETATM   89  H19 UNL     1      -6.527   1.594   1.754  1.00  0.00           H  
HETATM   90  H20 UNL     1      -5.060   3.507   0.266  1.00  0.00           H  
HETATM   91  H21 UNL     1      -3.967   1.004   0.230  1.00  0.00           H  
HETATM   92  H22 UNL     1      -3.217   2.572   1.708  1.00  0.00           H  
HETATM   93  H23 UNL     1      -4.278   2.055   3.030  1.00  0.00           H  
HETATM   94  H24 UNL     1      -0.008   2.124   4.713  1.00  0.00           H  
HETATM   95  H25 UNL     1      -1.550   3.685  -1.253  1.00  0.00           H  
HETATM   96  H26 UNL     1       1.135   0.198   0.085  1.00  0.00           H  
HETATM   97  H27 UNL     1      -0.509   0.979  -0.210  1.00  0.00           H  
HETATM   98  H28 UNL     1       0.910   2.205  -2.090  1.00  0.00           H  
HETATM   99  H29 UNL     1       2.335  -0.492  -1.560  1.00  0.00           H  
HETATM  100  H30 UNL     1       2.558   0.525  -3.070  1.00  0.00           H  
HETATM  101  H31 UNL     1       6.499   1.753  -1.435  1.00  0.00           H  
HETATM  102  H32 UNL     1       5.316   2.408  -0.189  1.00  0.00           H  
HETATM  103  H33 UNL     1       7.154   1.142   0.868  1.00  0.00           H  
HETATM  104  H34 UNL     1       5.521   0.452   1.197  1.00  0.00           H  
HETATM  105  H35 UNL     1       6.087  -1.408  -0.486  1.00  0.00           H  
HETATM  106  H36 UNL     1       7.305  -1.233   0.786  1.00  0.00           H  
HETATM  107  H37 UNL     1       7.537   0.093  -1.926  1.00  0.00           H  
HETATM  108  H38 UNL     1       8.686   0.151  -0.515  1.00  0.00           H  
HETATM  109  H39 UNL     1       9.141  -1.646  -2.471  1.00  0.00           H  
HETATM  110  H40 UNL     1       7.600  -2.325  -1.976  1.00  0.00           H  
HETATM  111  H41 UNL     1       9.290  -3.633  -1.038  1.00  0.00           H  
HETATM  112  H42 UNL     1       8.300  -2.859   0.198  1.00  0.00           H  
HETATM  113  H43 UNL     1      10.006  -1.261   0.800  1.00  0.00           H  
HETATM  114  H44 UNL     1      10.433  -2.947   1.041  1.00  0.00           H  
HETATM  115  H45 UNL     1      11.874  -3.113  -0.822  1.00  0.00           H  
HETATM  116  H46 UNL     1      12.425  -1.908   0.328  1.00  0.00           H  
HETATM  117  H47 UNL     1      11.397  -1.488  -2.552  1.00  0.00           H  
HETATM  118  H48 UNL     1      12.979  -1.315  -1.843  1.00  0.00           H  
HETATM  119  H49 UNL     1      10.679   0.695  -1.456  1.00  0.00           H  
HETATM  120  H50 UNL     1      12.178   0.759  -2.360  1.00  0.00           H  
HETATM  121  H51 UNL     1      12.342   1.992  -0.279  1.00  0.00           H  
HETATM  122  H52 UNL     1      12.255   0.392   0.669  1.00  0.00           H  
HETATM  123  H53 UNL     1      14.264   1.070  -1.536  1.00  0.00           H  
HETATM  124  H54 UNL     1      14.189  -0.444  -0.623  1.00  0.00           H  
HETATM  125  H55 UNL     1      15.989   1.090   0.134  1.00  0.00           H  
HETATM  126  H56 UNL     1      14.759   2.374   0.471  1.00  0.00           H  
HETATM  127  H57 UNL     1      15.712   1.186   2.407  1.00  0.00           H  
HETATM  128  H58 UNL     1      15.621  -1.003   2.762  1.00  0.00           H  
HETATM  129  H59 UNL     1      15.240  -1.163   1.039  1.00  0.00           H  
HETATM  130  H60 UNL     1      13.892  -1.159   2.267  1.00  0.00           H  
HETATM  131  H61 UNL     1      13.945   1.910   3.488  1.00  0.00           H  
HETATM  132  H62 UNL     1      12.822   0.641   2.893  1.00  0.00           H  
HETATM  133  H63 UNL     1      13.067   2.157   1.963  1.00  0.00           H  
HETATM  134  H64 UNL     1      -0.479  -1.372  -0.715  1.00  0.00           H  
HETATM  135  H65 UNL     1       0.769  -2.424  -1.567  1.00  0.00           H  
HETATM  136  H66 UNL     1      -1.036  -3.659  -2.682  1.00  0.00           H  
HETATM  137  H67 UNL     1      -2.781  -4.014  -0.951  1.00  0.00           H  
HETATM  138  H68 UNL     1      -2.991  -1.097  -1.253  1.00  0.00           H  
HETATM  139  H69 UNL     1      -2.168  -1.558   0.344  1.00  0.00           H  
HETATM  140  H70 UNL     1      -3.970  -3.230   0.605  1.00  0.00           H  
HETATM  141  H71 UNL     1      -5.297  -3.218  -1.204  1.00  0.00           H  
HETATM  142  H72 UNL     1      -6.809  -3.362   0.242  1.00  0.00           H  
HETATM  143  H73 UNL     1      -5.483  -1.506  -2.612  1.00  0.00           H  
HETATM  144  H74 UNL     1      -4.916  -0.304  -1.484  1.00  0.00           H  
HETATM  145  H75 UNL     1      -7.289  -0.195  -2.487  1.00  0.00           H  
HETATM  146  H76 UNL     1      -7.915  -2.287  -2.074  1.00  0.00           H  
HETATM  147  H77 UNL     1      -3.231  -1.202   1.893  1.00  0.00           H  
HETATM  148  H78 UNL     1      -6.673  -1.367   2.708  1.00  0.00           H  
HETATM  149  H79 UNL     1      -7.581  -2.851   4.410  1.00  0.00           H  
HETATM  150  H80 UNL     1      -5.849  -4.983   6.394  1.00  0.00           H  
HETATM  151  H81 UNL     1      -7.208  -5.382   5.305  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7    8   82
CONECT    7   83
CONECT    8    9    9   84
CONECT    9   10   85
CONECT   10   11   59   86
CONECT   11   12   13   87
CONECT   12   88
CONECT   13   14   15   89
CONECT   14   90
CONECT   15   16   70   91
CONECT   16   17   92   93
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   94
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   95
CONECT   25   26
CONECT   26   27   96   97
CONECT   27   28   48   98
CONECT   28   29   99  100
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46   47  127
CONECT   46  128  129  130
CONECT   47  131  132  133
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52  134  135
CONECT   52   53   53  136
CONECT   53   54  137
CONECT   54   55  138  139
CONECT   55   56   61  140
CONECT   56   57   58  141
CONECT   57  142
CONECT   58   59  143  144
CONECT   59   60  145
CONECT   60  146
CONECT   61   62   70  147
CONECT   62   63   68
CONECT   63   64   64  148
CONECT   64   65  149
CONECT   65   66   67   67
CONECT   66  150  151
CONECT   67   68
CONECT   68   69   69
END

HMDB0293822
     RDKit          3D
CDP-DG(i-17:0/5-iso PGF2VI)
151153  0  0  0  0  0  0  0  0999 V2000
  -15.3174    2.4424   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5346    3.0840   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1175    2.5387   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3892    2.8009   -1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9883    2.2832   -1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0162    0.7980   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7155    0.1164   -2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5719    0.3345   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7625    0.7559   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361    0.3670   -0.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4577    1.5966   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6783    1.8226   -1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7681    1.7813    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4348    3.1420    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    0.9140    1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6749    1.6678    2.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.9145    2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    1.6733    2.8654 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1045    0.6470    2.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    1.9079    4.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.1208    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    3.1720    0.6123 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1811    4.5983    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.9412   -0.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.1601    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    1.0746   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    1.1481   -1.7929 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3107    0.5504   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.2603   -1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.8054   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226   -0.2410   -2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    1.4951   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    0.5962    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -0.7128   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9576   -0.4447   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -1.7626   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1053   -2.6267   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889   -2.1790    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5925   -2.0514   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8696   -1.1617   -1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961    0.2961   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191    0.8929   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9731    0.6703   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    1.2517    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7589    0.7843    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8853   -0.7221    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5867    1.3814    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.4653   -2.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.8716   -2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.3076   -3.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -1.9050   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.9628   -1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -3.0514   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -1.8498   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -2.1727    0.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3604   -2.2624   -0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4697   -2.4447    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118   -1.1473   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -0.5918   -1.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8441   -1.7272   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4050    1.5336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8214   -2.2945    2.5584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577   -2.1730    3.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.9999    4.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934   -4.0200    4.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -4.8714    5.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -4.1320    3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743   -3.3066    3.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.5280    2.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702   -0.2730    1.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3135    2.1446   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5157    3.1371   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7810    1.5211   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0027    2.8434    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4760    4.1986   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5755    3.0228    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1888    1.4488   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3515    3.8718   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9831    2.2781   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4112    2.5086   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4701    2.7685   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4152    0.5091   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1245    0.0969   -3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2880   -0.3263   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1221    1.4552    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2535   -0.1093    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.4822   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    2.2805   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5271    1.5944    1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    3.5074    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    1.0035    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    2.5722    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    2.0554    3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    2.1241    4.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    3.6849   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    0.1985    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.9793   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    2.2047   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.4918   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    0.5252   -3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    1.7533   -1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-4,6,17,19,21,22-Hexahydroxy-24-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-20-[(1Z,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4,6-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl 15-methylhexadecanoic acid	Generator

Chemical Formula

C₄₇H₈₁N₃O₁₈P₂

Average Molecular Weight

1038.116

Monoisotopic Molecular Weight

1037.499036776

IUPAC Name

[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl 15-methylhexadecanoate

Traditional Name

[(1R,9R,13Z,16R,17S,19R,20S,21S,22S,24R)-24-(4-amino-2-oxopyrimidin-1-yl)-4,6,17,19,21,22-hexahydroxy-20-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,23-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[14.6.2]tetracos-13-en-9-yl]methyl 15-methylhexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCC[C@@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(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/C47H81N3O18P2/c1-4-5-15-21-34(51)25-26-36-38(52)29-39(53)37-22-18-19-24-43(55)66-35(30-63-42(54)23-17-14-12-10-8-6-7-9-11-13-16-20-33(2)3)31-64-69(59,60)68-70(61,62)65-32-40(45(57)44(36)56)67-46(37)50-28-27-41(48)49-47(50)58/h18-19,25-28,33-40,44-46,51-53,56-57H,4-17,20-24,29-32H2,1-3H3,(H,59,60)(H,61,62)(H2,48,49,58)/b19-18-,26-25-/t34-,35-,36+,37-,38-,39+,40-,44+,45-,46-/m1/s1

InChI Key

CBBTWKPLSBFVKF-QQDMIZQVSA-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	3.05	ALOGPS
logP	5.06	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	0.27	ChemAxon
pKa (Strongest Basic)	3.27	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	323.96 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	258.85 m³·mol⁻¹	ChemAxon
Polarizability	109.54 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]+	306.417	32859911
AllCCS	[M+H-H2O]+	306.94	32859911
AllCCS	[M+Na]+	305.741	32859911
AllCCS	[M+NH4]+	305.897	32859911
AllCCS	[M-H]-	308.982	32859911
AllCCS	[M+Na-2H]-	315.361	32859911
AllCCS	[M+HCOO]-	322.306	32859911
DeepCCS	[M+H]+	298.841	30932474
DeepCCS	[M-H]-	296.446	30932474
DeepCCS	[M-2H]-	329.551	30932474
DeepCCS	[M+Na]+	304.754	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-17:0/5-iso PGF2VI) 10V, Positive-QTOF	splash10-0h99-9300000001-924988a00941362ad6c0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-17:0/5-iso PGF2VI) 20V, Positive-QTOF	splash10-0pi0-9100000003-0446704b6d9cb5e22f1b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-17:0/5-iso PGF2VI) 40V, Positive-QTOF	splash10-0a4i-9500001300-eef0f538e02e06b7cdf8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-17:0/5-iso PGF2VI) 10V, Negative-QTOF	splash10-000i-9000000000-1f47983ff519028e18f5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-17:0/5-iso PGF2VI) 20V, Negative-QTOF	splash10-0gb9-9220000113-93424e3c40aa0774d9cd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-17:0/5-iso PGF2VI) 40V, Negative-QTOF	splash10-0wmi-9780001501-fbb14f8dffcc83020730	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-17:0/5-iso PGF2VI) (HMDB0293822)

MOL for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

3D MOL for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

3D SDF for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

3D-SDF for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

PDB for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

3D PDB for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

SMILES for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

INCHI for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

Structure for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

3D Structure for HMDB0293822 (CDP-DG(i-17:0/5-iso PGF2VI))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra