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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-17 14:20:16 UTC

Update Date

2022-11-30 20:08:34 UTC

HMDB ID

HMDB0293407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

CDP-DG(i-13:0/5-iso PGF2VI)

Description

CDP-DG(i-13:0/5-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-13:0/5-iso PGF2VI), in particular, consists of one chain of one 11-methyldodecanoyl 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


  Mrv1652309172116202D          

 66 68  0  0  1  0            999 V2000
   -3.1287    5.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    4.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    4.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    3.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209    5.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    5.1546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3309    5.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    6.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8206    6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    6.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    6.8636    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    7.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    7.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    6.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.5229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    5.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    6.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    4.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    3.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442    3.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5591    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249    0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2953    2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9755    3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7542    2.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5117    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1281    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7863    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5344    2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8011    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    2.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959    1.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    4.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0405    4.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1745    4.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    3.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    4.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3280    3.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    4.9766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5700    4.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    4.2311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9490    3.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    4.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    5.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    5.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675    6.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    6.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4019    7.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.7966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2136    6.1812    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
 37 39  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 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
 11 63  1  0  0  0  0
 63 64  1  1  0  0  0
 63 65  1  0  0  0  0
 53 65  1  0  0  0  0
 65 66  1  1  0  0  0
M  END

HMDB0293407
     RDKit          3D
CDP-DG(i-13:0/5-iso PGF2VI)
139141  0  0  0  0  0  0  0  0999 V2000
  -11.9857    3.7943   -4.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3450    2.7609   -3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9334    3.1368   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    2.0971   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665    1.9011   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3112    0.7794    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1746    0.7711    1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062   -0.3622   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497   -1.1676   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -1.0717   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6488   -0.7249    0.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7136   -0.9080    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    0.4921    1.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7666    1.3956    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    0.2333    1.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1069    0.7847    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.9999    2.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    2.4081    2.2061 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2599    3.5044    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.2286    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    2.9347    2.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.1426    2.4341 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6765    3.1762    2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.8920    3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.4517    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8093    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.1865   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4336    0.5716   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    0.7441    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    1.9072    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    3.0065    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    1.9547    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    1.1670    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4749    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283    1.2841   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.5588   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    0.7650   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    0.6333   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565   -0.1769   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376   -0.3354    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -1.1159   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0168   -1.2741    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206   -0.3045   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.0663   -1.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.3269   -2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.7150   -4.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -1.0490   -2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.7255   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -2.1247   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.5860   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.1628   -0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0933   -2.3732   -1.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8838   -3.3719   -0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -1.1765   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365   -0.8586   -1.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7550   -1.6082   -2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -1.4520    0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2243   -2.1025    1.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -1.7311    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.3624    3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -3.4238    4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -4.1110    5.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.7909    3.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -3.1410    2.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -3.5467    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -1.1252    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3268    4.1011   -4.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8831    3.3154   -4.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3735    4.6636   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212    1.8015   -3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9460    2.6946   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3183    3.2827   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9691    4.1287   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2751    2.4095   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    1.1563   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0643    1.4680   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1122    2.8151   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255    1.3120    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288    1.6715    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4297   -0.6023   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7589   -2.0315   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769   -2.2575   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -1.5348    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -1.8499    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309172116202D          

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 65 66  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0293407

> <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)CCCCCCCCCC(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/C43H73N3O18P2/c1-4-5-11-17-30(47)21-22-32-34(48)25-35(49)33-18-14-15-20-39(51)62-31(26-59-38(50)19-13-10-8-6-7-9-12-16-29(2)3)27-60-65(55,56)64-66(57,58)61-28-36(41(53)40(32)52)63-42(33)46-24-23-37(44)45-43(46)54/h14-15,21-24,29-36,40-42,47-49,52-53H,4-13,16-20,25-28H2,1-3H3,(H,55,56)(H,57,58)(H2,44,45,54)/b15-14-,22-21-/t30-,31-,32+,33-,34-,35+,36-,40+,41-,42-/m1/s1

> <INCHI_KEY>
LQVLJCQYKHLIDW-OQTVUYEESA-N

> <FORMULA>
C43H73N3O18P2

> <MOLECULAR_WEIGHT>
982.008

> <EXACT_MASS>
981.436436519

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.9962939014249

> <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 11-methyldodecanoate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
3.276946517518064

> <ALOGPS_LOGS>
-3.30

> <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>
240.44380000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-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 11-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0293407
     RDKit          3D
CDP-DG(i-13:0/5-iso PGF2VI)
139141  0  0  0  0  0  0  0  0999 V2000
  -11.9857    3.7943   -4.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3450    2.7609   -3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9334    3.1368   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    2.0971   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665    1.9011   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3112    0.7794    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1746    0.7711    1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062   -0.3622   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497   -1.1676   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -1.0717   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6488   -0.7249    0.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7136   -0.9080    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    0.4921    1.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7666    1.3956    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    0.2333    1.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1069    0.7847    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.9999    2.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    2.4081    2.2061 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2599    3.5044    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.2286    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    2.9347    2.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.1426    2.4341 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6765    3.1762    2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.8920    3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.4517    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8093    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.1865   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4336    0.5716   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    0.7441    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    1.9072    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    3.0065    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    1.9547    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    1.1670    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4749    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283    1.2841   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.5588   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    0.7650   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    0.6333   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565   -0.1769   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376   -0.3354    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -1.1159   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0168   -1.2741    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206   -0.3045   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    1.0663   -1.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    0.3269   -2.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.7150   -4.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -1.0490   -2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.7255   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -2.1247   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -1.5860   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.1628   -0.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0933   -2.3732   -1.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8838   -3.3719   -0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -1.1765   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365   -0.8586   -1.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7550   -1.6082   -2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -1.4520    0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2243   -2.1025    1.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043   -1.7311    2.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.3624    3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -3.4238    4.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -4.1110    5.2037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -3.7909    3.6655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -3.1410    2.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -3.5467    2.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -1.1252    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3268    4.1011   -4.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8831    3.3154   -4.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3735    4.6636   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212    1.8015   -3.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9460    2.6946   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3183    3.2827   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9691    4.1287   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2751    2.4095   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2264    1.1563   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0643    1.4680   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1122    2.8151   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4255    1.3120    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3288    1.6715    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4297   -0.6023   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7589   -2.0315   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769   -2.2575   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614   -1.5348    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -1.8499    1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178    1.0350    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    2.2872    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    0.7138    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    0.0916    3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.7343    2.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    2.9257    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397    0.2847    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.2805    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279    1.1103    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    2.3102   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.4973   -1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.0662   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    1.5941    2.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    3.0178    2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.0496    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    1.3565    3.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559    0.9328    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    2.5714    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    1.9736   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    0.2355   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9904    1.5315   -2.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231    2.6499   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    1.2196   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5053   -0.2970   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2585   -0.1019    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9801    1.5693    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2906    0.4011   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696   -1.1601   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3181   -0.9128    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1651    0.6228    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7037   -2.1027   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4894   -1.6388    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4450   -0.2671    1.1782 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      -5.840   9.852   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.240   9.870   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.542   8.497   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.005   8.414   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.670   6.961   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.164   9.705   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.861  11.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.399  11.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.374   9.622   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.618  11.162   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.955  11.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.398  11.222   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.750  12.351   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       6.287  12.812   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       6.891  14.418   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.391  14.212   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.446  11.712   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.132  10.309   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       9.760  10.753   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.056  11.720   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.336   8.759   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.867   7.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.362   5.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.510   4.457   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.948   3.557   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.390   2.747   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.433   1.174   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.989   3.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.572   3.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.778   4.523   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.351   4.681   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.621   5.618   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.075   5.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.489   5.707   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.961   5.145   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.506   5.474   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.734   4.457   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.131   5.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.762   2.874   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.290   4.692   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.936   3.767   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.032   2.134   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.338   3.378   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.726   3.741   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.582   4.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.146   6.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.452   8.044   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.942   7.580   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.192   8.937   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.419   7.074   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.833   7.731   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.346   6.213   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.016   9.290   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.664   8.489   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.452   7.890   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.168   7.898   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.105   6.738   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.689   8.533   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.182   9.170   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.218  10.369   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.697  10.876   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.993  12.388   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.448  12.322   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.617  13.793   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.466  10.820   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.999  11.538   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   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   63                                                  
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   40                                                  
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   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   23   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    9   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   65                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   11   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   53   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

COMPND    HMDB0293407
HETATM    1  C1  UNL     1     -11.986   3.794  -4.075  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.345   2.761  -3.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.933   3.137  -2.824  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.321   2.097  -1.945  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.066   1.901  -0.655  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.311   0.779   0.171  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.175   0.771   1.311  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.406  -0.362  -0.656  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.450  -1.168  -0.976  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.053  -1.072  -0.544  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.649  -0.725   0.805  1.00  0.00           C  
HETATM   12  O2  UNL     1      -7.714  -0.908   1.696  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.832   0.492   1.042  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.767   1.396   0.005  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.416   0.233   1.495  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.107   0.785   2.843  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.735   1.000   2.938  1.00  0.00           O  
HETATM   18  P1  UNL     1      -2.223   2.408   2.206  1.00  0.00           P  
HETATM   19  O5  UNL     1      -3.260   3.504   2.326  1.00  0.00           O  
HETATM   20  O6  UNL     1      -1.867   2.229   0.581  1.00  0.00           O  
HETATM   21  O7  UNL     1      -0.814   2.935   2.982  1.00  0.00           O  
HETATM   22  P2  UNL     1       0.547   2.143   2.434  1.00  0.00           P  
HETATM   23  O8  UNL     1       1.677   3.176   2.389  1.00  0.00           O  
HETATM   24  O9  UNL     1       0.964   0.892   3.505  1.00  0.00           O  
HETATM   25  O10 UNL     1       0.373   1.452   0.903  1.00  0.00           O  
HETATM   26  C14 UNL     1       1.536   0.809   0.575  1.00  0.00           C  
HETATM   27  C15 UNL     1       2.068   1.187  -0.789  1.00  0.00           C  
HETATM   28  C16 UNL     1       3.434   0.572  -0.935  1.00  0.00           C  
HETATM   29  O11 UNL     1       4.205   0.744   0.233  1.00  0.00           O  
HETATM   30  C17 UNL     1       4.594   1.907   0.813  1.00  0.00           C  
HETATM   31  O12 UNL     1       4.245   3.006   0.261  1.00  0.00           O  
HETATM   32  C18 UNL     1       5.387   1.955   2.037  1.00  0.00           C  
HETATM   33  C19 UNL     1       6.635   1.167   2.107  1.00  0.00           C  
HETATM   34  C20 UNL     1       7.740   1.475   1.159  1.00  0.00           C  
HETATM   35  C21 UNL     1       7.428   1.284  -0.286  1.00  0.00           C  
HETATM   36  C22 UNL     1       8.484   1.559  -1.275  1.00  0.00           C  
HETATM   37  C23 UNL     1       9.712   0.765  -1.371  1.00  0.00           C  
HETATM   38  C24 UNL     1      10.644   0.633  -0.236  1.00  0.00           C  
HETATM   39  C25 UNL     1      11.856  -0.177  -0.792  1.00  0.00           C  
HETATM   40  C26 UNL     1      12.838  -0.335   0.341  1.00  0.00           C  
HETATM   41  C27 UNL     1      14.028  -1.116  -0.173  1.00  0.00           C  
HETATM   42  C28 UNL     1      15.017  -1.274   0.974  1.00  0.00           C  
HETATM   43  C29 UNL     1      14.721  -0.305  -1.235  1.00  0.00           C  
HETATM   44  O13 UNL     1       1.203   1.066  -1.836  1.00  0.00           O  
HETATM   45  C30 UNL     1       1.122   0.327  -2.966  1.00  0.00           C  
HETATM   46  O14 UNL     1       1.493   0.715  -4.138  1.00  0.00           O  
HETATM   47  C31 UNL     1       0.571  -1.049  -2.940  1.00  0.00           C  
HETATM   48  C32 UNL     1       0.625  -1.726  -1.640  1.00  0.00           C  
HETATM   49  C33 UNL     1      -0.445  -2.125  -0.956  1.00  0.00           C  
HETATM   50  C34 UNL     1      -1.758  -1.586  -1.296  1.00  0.00           C  
HETATM   51  C35 UNL     1      -2.819  -2.163  -0.377  1.00  0.00           C  
HETATM   52  C36 UNL     1      -4.093  -2.373  -1.193  1.00  0.00           C  
HETATM   53  O15 UNL     1      -4.884  -3.372  -0.625  1.00  0.00           O  
HETATM   54  C37 UNL     1      -4.729  -1.177  -1.701  1.00  0.00           C  
HETATM   55  C38 UNL     1      -6.136  -0.859  -1.694  1.00  0.00           C  
HETATM   56  O16 UNL     1      -6.755  -1.608  -2.737  1.00  0.00           O  
HETATM   57  C39 UNL     1      -2.920  -1.452   0.898  1.00  0.00           C  
HETATM   58  N1  UNL     1      -2.224  -2.102   1.995  1.00  0.00           N  
HETATM   59  C40 UNL     1      -1.004  -1.731   2.444  1.00  0.00           C  
HETATM   60  C41 UNL     1      -0.372  -2.362   3.482  1.00  0.00           C  
HETATM   61  C42 UNL     1      -0.994  -3.424   4.105  1.00  0.00           C  
HETATM   62  N2  UNL     1      -0.351  -4.111   5.204  1.00  0.00           N  
HETATM   63  N3  UNL     1      -2.193  -3.791   3.666  1.00  0.00           N  
HETATM   64  C43 UNL     1      -2.774  -3.141   2.644  1.00  0.00           C  
HETATM   65  O17 UNL     1      -3.892  -3.547   2.297  1.00  0.00           O  
HETATM   66  O18 UNL     1      -4.159  -1.125   1.358  1.00  0.00           O  
HETATM   67  H1  UNL     1     -11.327   4.101  -4.912  1.00  0.00           H  
HETATM   68  H2  UNL     1     -12.883   3.315  -4.549  1.00  0.00           H  
HETATM   69  H3  UNL     1     -12.373   4.664  -3.501  1.00  0.00           H  
HETATM   70  H4  UNL     1     -11.321   1.801  -3.758  1.00  0.00           H  
HETATM   71  H5  UNL     1     -11.946   2.695  -2.262  1.00  0.00           H  
HETATM   72  H6  UNL     1      -9.318   3.283  -3.731  1.00  0.00           H  
HETATM   73  H7  UNL     1      -9.969   4.129  -2.323  1.00  0.00           H  
HETATM   74  H8  UNL     1      -8.275   2.410  -1.676  1.00  0.00           H  
HETATM   75  H9  UNL     1      -9.226   1.156  -2.521  1.00  0.00           H  
HETATM   76  H10 UNL     1     -11.064   1.468  -0.852  1.00  0.00           H  
HETATM   77  H11 UNL     1     -10.112   2.815  -0.066  1.00  0.00           H  
HETATM   78  H12 UNL     1      -8.425   1.312   0.404  1.00  0.00           H  
HETATM   79  H13 UNL     1     -10.329   1.672   1.646  1.00  0.00           H  
HETATM   80  H14 UNL     1     -10.430  -0.602  -1.086  1.00  0.00           H  
HETATM   81  H15 UNL     1      -8.759  -2.031  -1.681  1.00  0.00           H  
HETATM   82  H16 UNL     1      -6.877  -2.258  -0.468  1.00  0.00           H  
HETATM   83  H17 UNL     1      -5.961  -1.535   1.285  1.00  0.00           H  
HETATM   84  H18 UNL     1      -7.990  -1.850   1.699  1.00  0.00           H  
HETATM   85  H19 UNL     1      -6.318   1.035   1.908  1.00  0.00           H  
HETATM   86  H20 UNL     1      -6.109   2.287   0.262  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.666   0.714   0.793  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.394   0.092   3.656  1.00  0.00           H  
HETATM   89  H23 UNL     1      -4.662   1.734   2.993  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.300   2.926   0.214  1.00  0.00           H  
HETATM   91  H25 UNL     1       1.640   0.285   3.113  1.00  0.00           H  
HETATM   92  H26 UNL     1       1.428  -0.280   0.709  1.00  0.00           H  
HETATM   93  H27 UNL     1       2.328   1.110   1.296  1.00  0.00           H  
HETATM   94  H28 UNL     1       2.279   2.310  -0.687  1.00  0.00           H  
HETATM   95  H29 UNL     1       3.443  -0.497  -1.160  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.018   1.066  -1.754  1.00  0.00           H  
HETATM   97  H31 UNL     1       4.741   1.594   2.906  1.00  0.00           H  
HETATM   98  H32 UNL     1       5.657   3.018   2.313  1.00  0.00           H  
HETATM   99  H33 UNL     1       6.435   0.050   2.148  1.00  0.00           H  
HETATM  100  H34 UNL     1       7.066   1.357   3.145  1.00  0.00           H  
HETATM  101  H35 UNL     1       8.656   0.933   1.442  1.00  0.00           H  
HETATM  102  H36 UNL     1       8.010   2.571   1.349  1.00  0.00           H  
HETATM  103  H37 UNL     1       6.557   1.974  -0.538  1.00  0.00           H  
HETATM  104  H38 UNL     1       7.054   0.235  -0.488  1.00  0.00           H  
HETATM  105  H39 UNL     1       7.990   1.531  -2.307  1.00  0.00           H  
HETATM  106  H40 UNL     1       8.823   2.650  -1.181  1.00  0.00           H  
HETATM  107  H41 UNL     1      10.325   1.220  -2.237  1.00  0.00           H  
HETATM  108  H42 UNL     1       9.505  -0.297  -1.730  1.00  0.00           H  
HETATM  109  H43 UNL     1      10.259  -0.102   0.535  1.00  0.00           H  
HETATM  110  H44 UNL     1      10.980   1.569   0.186  1.00  0.00           H  
HETATM  111  H45 UNL     1      12.291   0.401  -1.624  1.00  0.00           H  
HETATM  112  H46 UNL     1      11.470  -1.160  -1.067  1.00  0.00           H  
HETATM  113  H47 UNL     1      12.318  -0.913   1.137  1.00  0.00           H  
HETATM  114  H48 UNL     1      13.165   0.623   0.773  1.00  0.00           H  
HETATM  115  H49 UNL     1      13.704  -2.103  -0.559  1.00  0.00           H  
HETATM  116  H50 UNL     1      14.489  -1.639   1.878  1.00  0.00           H  
HETATM  117  H51 UNL     1      15.445  -0.267   1.178  1.00  0.00           H  
HETATM  118  H52 UNL     1      15.824  -1.988   0.699  1.00  0.00           H  
HETATM  119  H53 UNL     1      14.404  -0.641  -2.241  1.00  0.00           H  
HETATM  120  H54 UNL     1      14.496   0.760  -1.054  1.00  0.00           H  
HETATM  121  H55 UNL     1      15.819  -0.458  -1.156  1.00  0.00           H  
HETATM  122  H56 UNL     1       1.234  -1.662  -3.626  1.00  0.00           H  
HETATM  123  H57 UNL     1      -0.423  -1.114  -3.428  1.00  0.00           H  
HETATM  124  H58 UNL     1       1.577  -1.955  -1.140  1.00  0.00           H  
HETATM  125  H59 UNL     1      -0.363  -2.854  -0.137  1.00  0.00           H  
HETATM  126  H60 UNL     1      -2.070  -1.756  -2.341  1.00  0.00           H  
HETATM  127  H61 UNL     1      -1.731  -0.474  -1.136  1.00  0.00           H  
HETATM  128  H62 UNL     1      -2.455  -3.212  -0.160  1.00  0.00           H  
HETATM  129  H63 UNL     1      -3.654  -2.969  -2.067  1.00  0.00           H  
HETATM  130  H64 UNL     1      -4.308  -4.152  -0.464  1.00  0.00           H  
HETATM  131  H65 UNL     1      -4.457  -1.063  -2.816  1.00  0.00           H  
HETATM  132  H66 UNL     1      -4.100  -0.301  -1.328  1.00  0.00           H  
HETATM  133  H67 UNL     1      -6.196   0.194  -2.109  1.00  0.00           H  
HETATM  134  H68 UNL     1      -6.351  -1.321  -3.614  1.00  0.00           H  
HETATM  135  H69 UNL     1      -2.372  -0.464   0.773  1.00  0.00           H  
HETATM  136  H70 UNL     1      -0.504  -0.903   1.969  1.00  0.00           H  
HETATM  137  H71 UNL     1       0.602  -2.065   3.839  1.00  0.00           H  
HETATM  138  H72 UNL     1       0.625  -4.427   5.018  1.00  0.00           H  
HETATM  139  H73 UNL     1      -0.845  -4.264   6.096  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4   72   73
CONECT    4    5   74   75
CONECT    5    6   76   77
CONECT    6    7    8   78
CONECT    7   79
CONECT    8    9    9   80
CONECT    9   10   81
CONECT   10   11   55   82
CONECT   11   12   13   83
CONECT   12   84
CONECT   13   14   15   85
CONECT   14   86
CONECT   15   16   66   87
CONECT   16   17   88   89
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   90
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   91
CONECT   25   26
CONECT   26   27   92   93
CONECT   27   28   44   94
CONECT   28   29   95   96
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42   43  115
CONECT   42  116  117  118
CONECT   43  119  120  121
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  122  123
CONECT   48   49   49  124
CONECT   49   50  125
CONECT   50   51  126  127
CONECT   51   52   57  128
CONECT   52   53   54  129
CONECT   53  130
CONECT   54   55  131  132
CONECT   55   56  133
CONECT   56  134
CONECT   57   58   66  135
CONECT   58   59   64
CONECT   59   60   60  136
CONECT   60   61  137
CONECT   61   62   63   63
CONECT   62  138  139
CONECT   63   64
CONECT   64   65   65
END

HMDB0293407
     RDKit          3D
CDP-DG(i-13:0/5-iso PGF2VI)
139141  0  0  0  0  0  0  0  0999 V2000
  -11.9857    3.7943   -4.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3450    2.7609   -3.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9334    3.1368   -2.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    2.0971   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0665    1.9011   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3112    0.7794    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1746    0.7711    1.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4062   -0.3622   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497   -1.1676   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0527   -1.0717   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6488   -0.7249    0.8048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7136   -0.9080    1.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8325    0.4921    1.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7666    1.3956    0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    0.2333    1.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1069    0.7847    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.9999    2.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    2.4081    2.2061 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2599    3.5044    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.2286    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143    2.9347    2.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.1426    2.4341 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6765    3.1762    2.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.8920    3.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    1.4517    0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8093    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.1865   -0.7886 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4336    0.5716   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    0.7441    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    1.9072    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    3.0065    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    1.9547    2.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351    1.1670    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.4749    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283    1.2841   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.5588   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119    0.7650   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    0.6333   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565   -0.1769   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8376   -0.3354    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280   -1.1159   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0168   -1.2741    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7206   -0.3045   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8924   -3.5467    2.2972 O   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 11-methyldodecanoic acid	Generator

Chemical Formula

C₄₃H₇₃N₃O₁₈P₂

Average Molecular Weight

982.008

Monoisotopic Molecular Weight

981.436436519

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 11-methyldodecanoate

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 11-methyldodecanoate

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)CCCCCCCCCC(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/C43H73N3O18P2/c1-4-5-11-17-30(47)21-22-32-34(48)25-35(49)33-18-14-15-20-39(51)62-31(26-59-38(50)19-13-10-8-6-7-9-12-16-29(2)3)27-60-65(55,56)64-66(57,58)61-28-36(41(53)40(32)52)63-42(33)46-24-23-37(44)45-43(46)54/h14-15,21-24,29-36,40-42,47-49,52-53H,4-13,16-20,25-28H2,1-3H3,(H,55,56)(H,57,58)(H2,44,45,54)/b15-14-,22-21-/t30-,31-,32+,33-,34-,35+,36-,40+,41-,42-/m1/s1

InChI Key

LQVLJCQYKHLIDW-OQTVUYEESA-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	1.91	ALOGPS
logP	3.28	ChemAxon
logS	-3.3	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	20	ChemAxon
Refractivity	240.44 m³·mol⁻¹	ChemAxon
Polarizability	101 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]+	295.813	32859911
AllCCS	[M+H-H2O]+	296.22	32859911
AllCCS	[M+Na]+	295.271	32859911
AllCCS	[M+NH4]+	295.398	32859911
AllCCS	[M-H]-	300.845	32859911
AllCCS	[M+Na-2H]-	307.386	32859911
AllCCS	[M+HCOO]-	314.534	32859911
DeepCCS	[M+H]+	290.6	30932474
DeepCCS	[M-H]-	288.205	30932474
DeepCCS	[M-2H]-	321.689	30932474
DeepCCS	[M+Na]+	296.699	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-13:0/5-iso PGF2VI) 10V, Positive-QTOF	splash10-03di-3400000019-6abd4c711df9a814eb45	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-13:0/5-iso PGF2VI) 20V, Positive-QTOF	splash10-0c01-9100000026-c0cf4879601e62d6d536	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-13:0/5-iso PGF2VI) 40V, Positive-QTOF	splash10-0aor-9500000300-a76f0a76b0c0dbcebe39	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-13:0/5-iso PGF2VI) 10V, Negative-QTOF	splash10-001i-0000000009-094a1b227e7dcdb603d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-13:0/5-iso PGF2VI) 20V, Negative-QTOF	splash10-03di-1210000129-a8ecb48a389c29f77bfb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CDP-DG(i-13:0/5-iso PGF2VI) 40V, Negative-QTOF	splash10-03xv-3910001301-19a076b224a0562864ac	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-13:0/5-iso PGF2VI) (HMDB0293407)

MOL for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

3D MOL for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

3D SDF for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

3D-SDF for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

PDB for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

3D PDB for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

SMILES for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

INCHI for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

Structure for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

3D Structure for HMDB0293407 (CDP-DG(i-13:0/5-iso PGF2VI))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra