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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 02:29:16 UTC

Update Date

2022-11-30 20:00:01 UTC

HMDB ID

HMDB0274916

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(PGD2/i-13:0)

Description

PGP(PGD2/i-13:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(PGD2/i-13:0), in particular, consists of one chain of one Prostaglandin D2 at the C-1 position and one chain of 11-methyldodecanoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309132104292D          

 57 57  0  0  1  0            999 V2000
    6.5507   -4.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -5.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2652   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -6.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -7.1463    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382   -6.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -7.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -7.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -5.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -4.6713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -4.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -4.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1218   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940   -3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6802   -4.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0671   -5.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -4.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -3.5107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5192   -2.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -1.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4645   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5507   -2.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6941   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4086   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8376   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5520   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2665   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9810   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6954   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4099   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4099   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 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
 16 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

HMDB0274916
     RDKit          3D
PGP(PGD2/i-13:0)
127127  0  0  0  0  0  0  0  0999 V2000
   -2.9139   -7.3512   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -7.7513   -2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -7.2522   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -7.6129   -2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -7.2190   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -5.7475   -1.7007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4698   -5.6197   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -5.1479   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.8143   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.2422    0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6010   -2.2879    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.0934    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.6803    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.0508    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465   -3.1939    1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.4154   -0.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9300   -2.9707   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -3.2593   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -2.7235   -3.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -1.7797   -4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.4816   -4.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.2611   -3.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.6720   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.2716   -2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    1.4798   -1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.8048   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.7612    0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1150    3.9907   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    5.0127   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    6.2990   -1.3868 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6112    7.2962   -1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    7.0828   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    5.8277   -3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    5.6745   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    5.2407   -5.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1858    4.0298   -5.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    5.0075   -5.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    6.1530   -5.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    5.8232   -6.2999 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6894    6.9404   -7.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    5.5991   -5.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    4.4152   -7.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    2.2217    0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.9932    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    2.2886    2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4250    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    1.2726    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    2.5318    3.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    2.3016    4.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4208    5.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.9851    6.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    3.3364    6.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    3.9266    7.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    3.2396    7.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.1040    9.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    2.3553    9.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    2.3958   10.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -7.5923   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256   -7.8674   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -6.2633   -2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -8.8389   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -7.1875   -3.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -7.6893   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -6.1595   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -7.1717   -3.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -8.7270   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -7.7657   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -7.5881   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -5.1868   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -6.2307   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758   -5.8161   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405   -3.2227   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -4.0827    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531   -0.5891    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -2.1738    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749   -1.2069    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -3.1502    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -1.4240   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -4.0086   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.4585   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -3.9410   -2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -2.9907   -4.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -1.5640   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604   -2.2252   -4.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    0.1782   -4.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453   -0.7617   -5.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.3071   -3.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.1999   -4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    2.4579   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    0.9832    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    2.9940    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    3.6444   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    4.3041   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    7.0585   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    4.9021   -3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    6.6695   -3.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    5.9960   -5.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309132104292D          

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   14.4099   -3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0274916

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O16P2/c1-4-5-13-19-31(40)23-24-35-34(36(42)25-37(35)43)20-15-11-12-16-21-38(44)51-28-33(29-54-57(49,50)53-27-32(41)26-52-56(46,47)48)55-39(45)22-17-10-8-6-7-9-14-18-30(2)3/h11,15,23-24,30-36,40-42H,4-10,12-14,16-22,25-29H2,1-3H3,(H,49,50)(H2,46,47,48)/b15-11-,24-23+/t31-,32-,33+,34+,35+,36-/m0/s1

> <INCHI_KEY>
JJIPVOVDMWMFKD-DCFLMBQQSA-N

> <FORMULA>
C39H70O16P2

> <MOLECULAR_WEIGHT>
856.921

> <EXACT_MASS>
856.41391017

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.9355018844766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
6.290917283666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.04030616971669

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3552637313459046

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5978824382715837

> <JCHEM_POLAR_SURFACE_AREA>
252.87999999999994

> <JCHEM_REFRACTIVITY>
214.6779000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0274916
     RDKit          3D
PGP(PGD2/i-13:0)
127127  0  0  0  0  0  0  0  0999 V2000
   -2.9139   -7.3512   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -7.7513   -2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -7.2522   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -7.6129   -2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -7.2190   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -5.7475   -1.7007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4698   -5.6197   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -5.1479   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.8143   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.2422    0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6010   -2.2879    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.0934    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.6803    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.0508    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465   -3.1939    1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.4154   -0.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9300   -2.9707   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -3.2593   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -2.7235   -3.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -1.7797   -4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.4816   -4.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.2611   -3.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.6720   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.2716   -2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    1.4798   -1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.8048   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.7612    0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1150    3.9907   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8083    3.1302    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    3.2337    5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    1.7928    4.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    1.3276    6.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3956    5.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    2.1993    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.2767    6.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    4.0083    5.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    3.3499    7.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6391    1.7653   10.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5862    1.3158    9.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      12.228  -8.720   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.228 -10.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.562 -11.030   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.562 -12.570   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      12.228 -13.340   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      11.458 -12.006   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.998 -14.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.894 -14.110   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.894 -11.030   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.561 -10.260   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       9.561  -8.720   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0       8.021  -8.720   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.101  -8.720   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.561  -7.180   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.894  -6.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.894  -4.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.561  -4.100   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.227  -4.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.893  -4.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.893  -2.560   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.560  -4.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.226  -4.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.892  -4.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.559  -4.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.225  -4.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.225  -6.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.109  -7.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.270  -8.711   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.125  -9.742   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.776  -9.032   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.546  -7.698   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.078  -7.537   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.516  -6.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.836  -5.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.691  -4.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.012  -2.510   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.867  -1.480   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.476  -2.034   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.621  -3.065   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.085  -2.589   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.230  -3.619   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.694  -3.144   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.228  -4.100   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.562  -4.870   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.562  -6.410   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.895  -4.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.229  -4.870   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.563  -4.100   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.896  -4.870   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.230  -4.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.564  -4.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.897  -4.100   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.231  -4.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.565  -4.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.899  -4.870   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.232  -4.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.899  -6.410   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   16   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0274916
HETATM    1  C1  UNL     1      -2.914  -7.351  -2.266  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.609  -7.751  -2.948  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.449  -7.252  -2.082  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.860  -7.613  -2.691  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.074  -7.219  -1.925  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.237  -5.747  -1.701  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.470  -5.620  -0.981  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.224  -5.148  -0.792  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.036  -3.814  -0.783  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.055  -3.242   0.097  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.601  -2.288   1.137  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.748  -2.093   1.372  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.591  -1.680   1.763  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.781  -2.051   0.863  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.347  -3.194   1.405  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.052  -2.415  -0.440  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.930  -2.971  -1.488  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.222  -3.259  -2.727  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.529  -2.723  -3.904  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.617  -1.780  -4.080  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.128  -0.482  -4.646  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.115   0.261  -3.879  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.464   0.672  -2.521  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.546   0.272  -2.026  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.684   1.480  -1.722  1.00  0.00           O  
HETATM   26  C21 UNL     1      -1.092   1.805  -0.433  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.055   2.761   0.192  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.115   3.991  -0.678  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.715   5.013  -0.311  1.00  0.00           O  
HETATM   30  P1  UNL     1       0.505   6.299  -1.387  1.00  0.00           P  
HETATM   31  O7  UNL     1       1.611   7.296  -1.058  1.00  0.00           O  
HETATM   32  O8  UNL     1      -0.968   7.083  -1.171  1.00  0.00           O  
HETATM   33  O9  UNL     1       0.598   5.828  -3.002  1.00  0.00           O  
HETATM   34  C24 UNL     1      -0.638   5.674  -3.583  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.505   5.241  -5.035  1.00  0.00           C  
HETATM   36  O10 UNL     1       0.186   4.030  -5.120  1.00  0.00           O  
HETATM   37  C26 UNL     1      -1.877   5.008  -5.640  1.00  0.00           C  
HETATM   38  O11 UNL     1      -2.666   6.153  -5.619  1.00  0.00           O  
HETATM   39  P2  UNL     1      -4.189   5.823  -6.300  1.00  0.00           P  
HETATM   40  O12 UNL     1      -4.689   6.940  -7.168  1.00  0.00           O  
HETATM   41  O13 UNL     1      -5.287   5.599  -5.011  1.00  0.00           O  
HETATM   42  O14 UNL     1      -4.144   4.415  -7.246  1.00  0.00           O  
HETATM   43  O15 UNL     1       1.231   2.222   0.192  1.00  0.00           O  
HETATM   44  C27 UNL     1       1.931   1.993   1.388  1.00  0.00           C  
HETATM   45  O16 UNL     1       1.355   2.289   2.424  1.00  0.00           O  
HETATM   46  C28 UNL     1       3.287   1.425   1.377  1.00  0.00           C  
HETATM   47  C29 UNL     1       3.832   1.273   2.753  1.00  0.00           C  
HETATM   48  C30 UNL     1       4.005   2.532   3.518  1.00  0.00           C  
HETATM   49  C31 UNL     1       4.580   2.302   4.898  1.00  0.00           C  
HETATM   50  C32 UNL     1       3.732   1.421   5.772  1.00  0.00           C  
HETATM   51  C33 UNL     1       2.364   1.985   6.027  1.00  0.00           C  
HETATM   52  C34 UNL     1       2.443   3.336   6.732  1.00  0.00           C  
HETATM   53  C35 UNL     1       1.114   3.927   7.004  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.180   3.240   7.910  1.00  0.00           C  
HETATM   55  C37 UNL     1       0.531   3.104   9.348  1.00  0.00           C  
HETATM   56  C38 UNL     1       1.775   2.355   9.665  1.00  0.00           C  
HETATM   57  C39 UNL     1      -0.622   2.396  10.089  1.00  0.00           C  
HETATM   58  H1  UNL     1      -3.781  -7.592  -2.897  1.00  0.00           H  
HETATM   59  H2  UNL     1      -3.026  -7.867  -1.287  1.00  0.00           H  
HETATM   60  H3  UNL     1      -2.909  -6.263  -2.071  1.00  0.00           H  
HETATM   61  H4  UNL     1      -1.525  -8.839  -3.069  1.00  0.00           H  
HETATM   62  H5  UNL     1      -1.562  -7.187  -3.900  1.00  0.00           H  
HETATM   63  H6  UNL     1      -0.539  -7.689  -1.085  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.630  -6.160  -2.003  1.00  0.00           H  
HETATM   65  H8  UNL     1       0.989  -7.172  -3.719  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.831  -8.727  -2.887  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.138  -7.766  -0.938  1.00  0.00           H  
HETATM   68  H11 UNL     1       2.958  -7.588  -2.530  1.00  0.00           H  
HETATM   69  H12 UNL     1       2.404  -5.187  -2.627  1.00  0.00           H  
HETATM   70  H13 UNL     1       4.130  -6.231  -1.402  1.00  0.00           H  
HETATM   71  H14 UNL     1       0.676  -5.816  -0.140  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.640  -3.223  -1.446  1.00  0.00           H  
HETATM   73  H16 UNL     1      -0.396  -4.083   0.732  1.00  0.00           H  
HETATM   74  H17 UNL     1      -0.553  -0.589   1.839  1.00  0.00           H  
HETATM   75  H18 UNL     1      -0.722  -2.174   2.767  1.00  0.00           H  
HETATM   76  H19 UNL     1      -2.475  -1.207   0.732  1.00  0.00           H  
HETATM   77  H20 UNL     1      -2.458  -3.150   2.387  1.00  0.00           H  
HETATM   78  H21 UNL     1      -0.596  -1.424  -0.757  1.00  0.00           H  
HETATM   79  H22 UNL     1      -2.245  -4.009  -1.080  1.00  0.00           H  
HETATM   80  H23 UNL     1      -2.900  -2.458  -1.573  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.396  -3.941  -2.743  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.945  -2.991  -4.810  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.254  -1.564  -3.219  1.00  0.00           H  
HETATM   84  H27 UNL     1      -3.260  -2.225  -4.923  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.974   0.178  -4.972  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.645  -0.762  -5.636  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.145  -0.307  -3.845  1.00  0.00           H  
HETATM   88  H31 UNL     1      -0.879   1.200  -4.461  1.00  0.00           H  
HETATM   89  H32 UNL     1      -2.007   2.458  -0.554  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.364   0.983   0.219  1.00  0.00           H  
HETATM   91  H34 UNL     1      -0.417   2.994   1.231  1.00  0.00           H  
HETATM   92  H35 UNL     1       0.236   3.644  -1.692  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.175   4.304  -0.805  1.00  0.00           H  
HETATM   94  H37 UNL     1      -1.209   7.059  -0.230  1.00  0.00           H  
HETATM   95  H38 UNL     1      -1.254   4.902  -3.086  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.170   6.669  -3.591  1.00  0.00           H  
HETATM   97  H40 UNL     1       0.019   5.996  -5.645  1.00  0.00           H  
HETATM   98  H41 UNL     1      -0.274   3.404  -5.703  1.00  0.00           H  
HETATM   99  H42 UNL     1      -1.800   4.624  -6.674  1.00  0.00           H  
HETATM  100  H43 UNL     1      -2.433   4.243  -5.037  1.00  0.00           H  
HETATM  101  H44 UNL     1      -5.604   4.650  -4.983  1.00  0.00           H  
HETATM  102  H45 UNL     1      -4.786   3.738  -6.935  1.00  0.00           H  
HETATM  103  H46 UNL     1       3.930   2.126   0.768  1.00  0.00           H  
HETATM  104  H47 UNL     1       3.304   0.417   0.897  1.00  0.00           H  
HETATM  105  H48 UNL     1       3.153   0.604   3.339  1.00  0.00           H  
HETATM  106  H49 UNL     1       4.827   0.737   2.664  1.00  0.00           H  
HETATM  107  H50 UNL     1       3.123   3.145   3.493  1.00  0.00           H  
HETATM  108  H51 UNL     1       4.808   3.130   2.983  1.00  0.00           H  
HETATM  109  H52 UNL     1       4.777   3.234   5.446  1.00  0.00           H  
HETATM  110  H53 UNL     1       5.555   1.793   4.754  1.00  0.00           H  
HETATM  111  H54 UNL     1       4.248   1.328   6.748  1.00  0.00           H  
HETATM  112  H55 UNL     1       3.691   0.396   5.358  1.00  0.00           H  
HETATM  113  H56 UNL     1       1.806   2.199   5.090  1.00  0.00           H  
HETATM  114  H57 UNL     1       1.795   1.277   6.634  1.00  0.00           H  
HETATM  115  H58 UNL     1       2.929   4.008   5.943  1.00  0.00           H  
HETATM  116  H59 UNL     1       3.156   3.350   7.564  1.00  0.00           H  
HETATM  117  H60 UNL     1       1.301   4.961   7.434  1.00  0.00           H  
HETATM  118  H61 UNL     1       0.580   4.173   6.033  1.00  0.00           H  
HETATM  119  H62 UNL     1      -0.837   3.765   7.875  1.00  0.00           H  
HETATM  120  H63 UNL     1      -0.095   2.205   7.559  1.00  0.00           H  
HETATM  121  H64 UNL     1       0.597   4.153   9.771  1.00  0.00           H  
HETATM  122  H65 UNL     1       2.093   1.682   8.867  1.00  0.00           H  
HETATM  123  H66 UNL     1       1.639   1.765  10.621  1.00  0.00           H  
HETATM  124  H67 UNL     1       2.624   3.089   9.834  1.00  0.00           H  
HETATM  125  H68 UNL     1      -1.596   2.836   9.862  1.00  0.00           H  
HETATM  126  H69 UNL     1      -0.372   2.538  11.172  1.00  0.00           H  
HETATM  127  H70 UNL     1      -0.586   1.316   9.878  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7    8   69
CONECT    7   70
CONECT    8    9    9   71
CONECT    9   10   72
CONECT   10   11   16   73
CONECT   11   12   12   13
CONECT   13   14   74   75
CONECT   14   15   16   76
CONECT   15   77
CONECT   16   17   78
CONECT   17   18   79   80
CONECT   18   19   19   81
CONECT   19   20   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   89   90
CONECT   27   28   43   91
CONECT   28   29   92   93
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   94
CONECT   33   34
CONECT   34   35   95   96
CONECT   35   36   37   97
CONECT   36   98
CONECT   37   38   99  100
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   41  101
CONECT   42  102
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47  103  104
CONECT   47   48  105  106
CONECT   48   49  107  108
CONECT   49   50  109  110
CONECT   50   51  111  112
CONECT   51   52  113  114
CONECT   52   53  115  116
CONECT   53   54  117  118
CONECT   54   55  119  120
CONECT   55   56   57  121
CONECT   56  122  123  124
CONECT   57  125  126  127
END

HMDB0274916
     RDKit          3D
PGP(PGD2/i-13:0)
127127  0  0  0  0  0  0  0  0999 V2000
   -2.9139   -7.3512   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -7.7513   -2.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -7.2522   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -7.6129   -2.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -7.2190   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -5.7475   -1.7007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4698   -5.6197   -0.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -5.1479   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -3.8143   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -3.2422    0.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6010   -2.2879    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.0934    1.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -1.6803    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.0508    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465   -3.1939    1.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -2.4154   -0.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9300   -2.9707   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -3.2593   -2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -2.7235   -3.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -1.7797   -4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.4816   -4.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.2611   -3.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    0.6720   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    0.2716   -2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    1.4798   -1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.8048   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.7612    0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1150    3.9907   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    5.0127   -0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    6.2990   -1.3868 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6112    7.2962   -1.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    7.0828   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    5.8277   -3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    5.6745   -3.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    5.2407   -5.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1858    4.0298   -5.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    5.0075   -5.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    6.1530   -5.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893    5.8232   -6.2999 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6894    6.9404   -7.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    5.5991   -5.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    4.4152   -7.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    2.2217    0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    1.9932    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    2.2886    2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    1.4250    1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8322    1.2726    2.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    2.5318    3.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    2.3016    4.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4208    5.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    1.9851    6.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    3.3364    6.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    3.9266    7.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    3.2396    7.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    3.1040    9.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    2.3553    9.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225    2.3958   10.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8270    0.7370    2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    3.1452    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.1302    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    3.2337    5.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    1.7928    4.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    1.3276    6.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    0.3956    5.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    2.1993    5.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    1.2767    6.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    4.0083    5.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    3.3499    7.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    4.9613    7.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    4.1726    6.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0952    2.2053    7.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    4.1528    9.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.6825    8.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    1.7653   10.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    3.0892    9.8341 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
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₃₉H₇₀O₁₆P₂

Average Molecular Weight

856.921

Monoisotopic Molecular Weight

856.41391017

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CC1=O

InChI Identifier

InChI=1S/C39H70O16P2/c1-4-5-13-19-31(40)23-24-35-34(36(42)25-37(35)43)20-15-11-12-16-21-38(44)51-28-33(29-54-57(49,50)53-27-32(41)26-52-56(46,47)48)55-39(45)22-17-10-8-6-7-9-14-18-30(2)3/h11,15,23-24,30-36,40-42H,4-10,12-14,16-22,25-29H2,1-3H3,(H,49,50)(H2,46,47,48)/b15-11-,24-23+/t31-,32-,33+,34+,35+,36-/m0/s1

InChI Key

JJIPVOVDMWMFKD-DCFLMBQQSA-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	3.92	ALOGPS
logP	6.29	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	252.88 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	214.68 m³·mol⁻¹	ChemAxon
Polarizability	90.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	287.182	32859911
AllCCS	[M+H-H2O]+	287.328	32859911
AllCCS	[M+Na]+	286.949	32859911
AllCCS	[M+NH4]+	287.007	32859911
AllCCS	[M-H]-	282.409	32859911
AllCCS	[M+Na-2H]-	288.932	32859911
AllCCS	[M+HCOO]-	296.109	32859911
DeepCCS	[M+H]+	297.003	30932474
DeepCCS	[M-H]-	295.163	30932474
DeepCCS	[M-2H]-	329.198	30932474
DeepCCS	[M+Na]+	303.215	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(PGD2/i-13:0)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CC1=O	5368.3	Standard polar	33892256
PGP(PGD2/i-13:0)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CC1=O	4601.0	Standard non polar	33892256
PGP(PGD2/i-13:0)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C)[C@@H](O)CC1=O	5904.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGD2/i-13:0) 10V, Positive-QTOF	splash10-052u-2100042690-9bde212eb969c2ba7c66	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGD2/i-13:0) 20V, Positive-QTOF	splash10-052f-5200013920-4e936e105e3274fca951	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGD2/i-13:0) 40V, Positive-QTOF	splash10-0a4i-7219681000-b7f2261df0e8e2a5b62a	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGD2/i-13:0) 10V, Negative-QTOF	splash10-0a4i-0000000090-90bfcd2128de75be033c	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGD2/i-13:0) 20V, Negative-QTOF	splash10-004i-9122003370-a895eb67b5c02381e654	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGD2/i-13:0) 40V, Negative-QTOF	splash10-004i-9031001000-1b1bdcc2a3cdf082c7b4	2021-10-19	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 PGP(PGD2/i-13:0) (HMDB0274916)

MOL for HMDB0274916 (PGP(PGD2/i-13:0))

3D MOL for HMDB0274916 (PGP(PGD2/i-13:0))

3D SDF for HMDB0274916 (PGP(PGD2/i-13:0))

3D-SDF for HMDB0274916 (PGP(PGD2/i-13:0))

PDB for HMDB0274916 (PGP(PGD2/i-13:0))

3D PDB for HMDB0274916 (PGP(PGD2/i-13:0))

SMILES for HMDB0274916 (PGP(PGD2/i-13:0))

INCHI for HMDB0274916 (PGP(PGD2/i-13:0))

Structure for HMDB0274916 (PGP(PGD2/i-13:0))

3D Structure for HMDB0274916 (PGP(PGD2/i-13:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra