Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 02:31:21 UTC

Update Date

2022-11-30 20:00:02 UTC

HMDB ID

HMDB0274933

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(i-13:0/5-iso PGF2VI)

Description

PGP(i-13:0/5-iso PGF2VI) 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(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 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


  Mrv1652309132104312D          

 55 55  0  0  1  0            999 V2000
    9.1753  -16.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -17.0905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8898  -17.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -18.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -18.7405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628  -18.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878  -19.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -19.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -17.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -17.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -16.2655    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213  -16.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713  -16.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -15.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -15.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -14.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7463  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319  -14.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174  -12.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273  -12.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -13.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -15.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3187  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -12.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7476  -12.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8339  -11.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2208  -11.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6408  -11.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0533  -12.2755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8738  -12.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013  -12.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6728  -13.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597  -14.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313  -15.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182  -15.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0159  -15.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1874  -16.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9720  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436  -17.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282  -17.4333    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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 30 32  1  0  0  0  0
 16 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 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
M  END

HMDB0274933
     RDKit          3D
PGP(i-13:0/5-iso PGF2VI)
123123  0  0  0  0  0  0  0  0999 V2000
    5.1854    3.4842    3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    3.6456    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    4.0601    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    4.1987   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    2.9539   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.8625   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9170    0.7615   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.2865    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.6486    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.0377    2.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1038   -1.3929    2.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5142   -2.3926    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -2.1732    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -2.1373   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -2.2972   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -1.2221   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.6156    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.8547   -1.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.1049   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4282   -3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -1.4975   -2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -2.1135   -3.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -1.6246   -4.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -3.2360   -3.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -2.8356   -3.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -4.0189   -2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -4.6843   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -3.7450   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -4.5535    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -3.6599    2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -2.5244    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -2.5326    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.3240    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -4.7894    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -3.1592    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.3865   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.2283   -3.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.7992   -4.2876 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6008    3.0785   -3.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    2.8540   -5.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    3.8768   -3.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    5.1520   -4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    6.1021   -3.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1077    5.6905   -3.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    6.2610   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    6.6834   -1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    6.8815   -0.1245 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5348    7.2645   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    8.1066    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    5.4418    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -1.6894    4.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2489   -1.1801    5.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.9979    4.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    0.1132    3.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.3307    3.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    2.5116    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    4.3177    4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    3.4636    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    2.7593    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.4841    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    5.0743    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    3.4173    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    4.6024   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.9970   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    2.6345   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    3.2959   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.2016   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3572   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.3846    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.5766    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.5732    3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.5198    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -2.6159    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -3.3555    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -2.0340   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.9578   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.2203   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -2.6920    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    0.4452   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.6469   -4.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.4256   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -4.0074   -4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.7231   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -1.9706   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.4687   -4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -3.8399   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -4.7948   -3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -5.4647   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -5.2309   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -3.4134   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -2.8798   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -5.0148    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -5.3824    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -3.3153    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -4.2669    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -1.8844    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -1.7953    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.4199    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -2.6581    3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.9889    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -5.0969    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -5.4068    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -5.1440    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.2512    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.9820   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.1801    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    2.0059   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.9569   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.7381   -6.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    5.1259   -5.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5245   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    7.0937   -3.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    5.0016   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    7.0444   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    5.3243   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    8.0465    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    5.6473    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.7565    4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.3095    5.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -1.6956    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.5912    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.0572    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.5267    3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 19 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 11 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 10  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  1
 11 72  1  1
 12 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  1
 20 80  1  0
 20 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 40109  1  0
 42110  1  0
 42111  1  0
 43112  1  6
 44113  1  0
 45114  1  0
 45115  1  0
 49116  1  0
 50117  1  0
 51118  1  1
 52119  1  0
 53120  1  0
 53121  1  0
 54122  1  6
 55123  1  0
M  END


  Mrv1652309132104312D          

 55 55  0  0  1  0            999 V2000
    9.1753  -16.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -17.0905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8898  -17.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -18.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -18.7405    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628  -18.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878  -19.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -19.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -17.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -17.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -16.2655    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9213  -16.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713  -16.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463  -15.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -15.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608  -14.2030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7463  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319  -14.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174  -12.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273  -12.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -13.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8898  -15.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3187  -14.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -13.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -12.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7476  -12.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8339  -11.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2208  -11.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6408  -11.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0533  -12.2755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8738  -12.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013  -12.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6728  -13.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597  -14.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313  -15.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182  -15.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0159  -15.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1874  -16.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9720  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436  -17.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9282  -17.4333    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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 30 32  1  0  0  0  0
 16 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 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
M  END
> <DATABASE_ID>
HMDB0274933

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O16P2/c1-4-5-11-17-29(38)21-22-33-32(34(40)23-35(33)41)18-14-15-20-37(43)53-31(27-52-55(47,48)51-25-30(39)24-50-54(44,45)46)26-49-36(42)19-13-10-8-6-7-9-12-16-28(2)3/h14-15,21-22,28-35,38-41H,4-13,16-20,23-27H2,1-3H3,(H,47,48)(H2,44,45,46)/b15-14-,22-21+/t29-,30+,31-,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
JYOQMFAHUCNBGG-SKBNODCGSA-N

> <FORMULA>
C37H68O16P2

> <MOLECULAR_WEIGHT>
830.883

> <EXACT_MASS>
830.398260106

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.74905276065365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.787564234000001

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402997180456044

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3552389807675524

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626766450793267

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
206.5115

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-[(11-methyldodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0274933
     RDKit          3D
PGP(i-13:0/5-iso PGF2VI)
123123  0  0  0  0  0  0  0  0999 V2000
    5.1854    3.4842    3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    3.6456    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    4.0601    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    4.1987   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    2.9539   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.8625   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9170    0.7615   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.2865    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.6486    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.0377    2.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1038   -1.3929    2.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5142   -2.3926    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -2.1732    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -2.1373   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -2.2972   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -1.2221   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.6156    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.8547   -1.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.1049   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4282   -3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -1.4975   -2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -2.1135   -3.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -1.6246   -4.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -3.2360   -3.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -2.8356   -3.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -4.0189   -2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -4.6843   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -3.7450   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -4.5535    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -3.6599    2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -2.5244    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -2.5326    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.3240    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -4.7894    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -3.1592    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.3865   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.2283   -3.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.7992   -4.2876 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6008    3.0785   -3.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    2.8540   -5.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    3.8768   -3.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    5.1520   -4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    6.1021   -3.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1077    5.6905   -3.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    6.2610   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    6.6834   -1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    6.8815   -0.1245 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5348    7.2645   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    8.1066    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    5.4418    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -1.6894    4.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2489   -1.1801    5.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.9979    4.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    0.1132    3.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.3307    3.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    2.5116    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    4.3177    4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    3.4636    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    2.7593    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.4841    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    5.0743    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    3.4173    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    4.6024   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.9970   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    2.6345   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    3.2959   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.2016   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3572   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.3846    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.5766    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.5732    3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.5198    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -2.6159    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -3.3555    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -2.0340   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.9578   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.2203   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -2.6920    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    0.4452   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.6469   -4.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.4256   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -4.0074   -4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.7231   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -1.9706   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.4687   -4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -3.8399   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -4.7948   -3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -5.4647   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -5.2309   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -3.4134   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -2.8798   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -5.0148    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -5.3824    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -3.3153    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -4.2669    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -1.8844    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -1.7953    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.4199    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -2.6581    3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.9889    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -5.0969    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -5.4068    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -5.1440    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.2512    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.9820   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.1801    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    2.0059   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.9569   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.7381   -6.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    5.1259   -5.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5245   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    7.0937   -3.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    5.0016   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    7.0444   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    5.3243   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    8.0465    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    5.6473    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.7565    4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.3095    5.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -1.6956    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.5912    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.0572    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.5267    3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 19 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 11 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 10  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  1
 11 72  1  1
 12 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  1
 20 80  1  0
 20 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 40109  1  0
 42110  1  0
 42111  1  0
 43112  1  6
 44113  1  0
 45114  1  0
 45115  1  0
 49116  1  0
 50117  1  0
 51118  1  1
 52119  1  0
 53120  1  0
 53121  1  0
 54122  1  6
 55123  1  0
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      17.127 -30.362   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.127 -31.902   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.461 -32.672   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.461 -34.212   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      17.127 -34.982   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      16.357 -33.649   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.897 -36.316   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.794 -35.752   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.794 -32.672   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.460 -31.902   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      14.460 -30.362   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      12.920 -30.362   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.000 -30.362   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.460 -28.822   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.794 -28.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.794 -26.512   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.460 -25.742   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.126 -26.512   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.792 -25.742   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.792 -24.202   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.459 -26.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.125 -25.742   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.791 -26.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.458 -25.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.124 -26.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.790 -25.742   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.457 -26.512   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.123 -25.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.211 -26.512   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.544 -25.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.878 -26.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.544 -24.202   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.127 -25.742   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.461 -26.512   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.461 -28.052   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.795 -25.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.128 -26.512   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.462 -25.742   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.462 -24.202   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.796 -23.432   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.957 -21.901   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.812 -20.870   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      25.463 -21.581   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.233 -22.914   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      27.764 -23.075   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.202 -24.059   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.523 -25.565   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.378 -26.596   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.698 -28.102   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      23.554 -29.132   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      26.163 -28.578   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.483 -30.084   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.948 -30.560   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.268 -32.066   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.733 -32.542   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   33                                                  
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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   16   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0274933
HETATM    1  C1  UNL     1       5.185   3.484   3.461  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.319   3.646   1.972  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.989   4.060   1.337  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.104   4.199  -0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.447   2.954  -0.899  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.457   1.863  -0.842  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.917   0.762  -1.626  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.096   1.287   0.448  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.903   0.649   1.256  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.677   0.038   2.538  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.104  -1.393   2.691  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.514  -2.393   1.769  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.694  -2.173   0.337  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.641  -2.137  -0.462  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.226  -2.297  -0.129  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.294  -1.222  -0.475  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.369  -0.616   0.405  1.00  0.00           O  
HETATM   18  O3  UNL     1       0.112  -0.855  -1.786  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.780   0.105  -2.242  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.745  -0.428  -3.273  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.539  -1.498  -2.826  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.463  -2.114  -3.666  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.519  -1.625  -4.850  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.336  -3.236  -3.291  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.784  -2.836  -3.196  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.606  -4.019  -2.838  1.00  0.00           C  
HETATM   27  C22 UNL     1      -6.290  -4.684  -1.544  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.437  -3.745  -0.356  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.130  -4.553   0.909  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.270  -3.660   2.090  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.356  -2.524   2.144  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.948  -2.533   2.459  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.880  -3.324   1.880  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.997  -4.789   2.141  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.742  -3.159   0.365  1.00  0.00           C  
HETATM   36  C31 UNL     1      -0.165   1.387  -2.766  1.00  0.00           C  
HETATM   37  O6  UNL     1       0.681   1.228  -3.834  1.00  0.00           O  
HETATM   38  P1  UNL     1       1.179   2.799  -4.288  1.00  0.00           P  
HETATM   39  O7  UNL     1       2.601   3.078  -3.966  1.00  0.00           O  
HETATM   40  O8  UNL     1       0.904   2.854  -5.984  1.00  0.00           O  
HETATM   41  O9  UNL     1       0.082   3.877  -3.598  1.00  0.00           O  
HETATM   42  C32 UNL     1       0.209   5.152  -4.091  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.797   6.102  -3.473  1.00  0.00           C  
HETATM   44  O10 UNL     1      -2.108   5.690  -3.732  1.00  0.00           O  
HETATM   45  C34 UNL     1      -0.566   6.261  -1.984  1.00  0.00           C  
HETATM   46  O11 UNL     1       0.750   6.683  -1.782  1.00  0.00           O  
HETATM   47  P2  UNL     1       1.066   6.881  -0.125  1.00  0.00           P  
HETATM   48  O12 UNL     1       2.535   7.264  -0.000  1.00  0.00           O  
HETATM   49  O13 UNL     1       0.155   8.107   0.546  1.00  0.00           O  
HETATM   50  O14 UNL     1       0.850   5.442   0.726  1.00  0.00           O  
HETATM   51  C35 UNL     1       3.443  -1.689   4.072  1.00  0.00           C  
HETATM   52  O15 UNL     1       4.249  -1.180   5.083  1.00  0.00           O  
HETATM   53  C36 UNL     1       2.108  -0.998   4.038  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.275   0.113   3.037  1.00  0.00           C  
HETATM   55  O16 UNL     1       1.996   1.331   3.687  1.00  0.00           O  
HETATM   56  H1  UNL     1       5.611   2.512   3.811  1.00  0.00           H  
HETATM   57  H2  UNL     1       5.707   4.318   4.010  1.00  0.00           H  
HETATM   58  H3  UNL     1       4.107   3.464   3.737  1.00  0.00           H  
HETATM   59  H4  UNL     1       5.735   2.759   1.488  1.00  0.00           H  
HETATM   60  H5  UNL     1       6.070   4.484   1.800  1.00  0.00           H  
HETATM   61  H6  UNL     1       3.761   5.074   1.749  1.00  0.00           H  
HETATM   62  H7  UNL     1       3.163   3.417   1.656  1.00  0.00           H  
HETATM   63  H8  UNL     1       3.142   4.602  -0.515  1.00  0.00           H  
HETATM   64  H9  UNL     1       4.853   4.997  -0.351  1.00  0.00           H  
HETATM   65  H10 UNL     1       5.497   2.634  -0.712  1.00  0.00           H  
HETATM   66  H11 UNL     1       4.485   3.296  -1.981  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.544   2.202  -1.371  1.00  0.00           H  
HETATM   68  H13 UNL     1       3.165   0.357  -2.134  1.00  0.00           H  
HETATM   69  H14 UNL     1       2.068   1.385   0.787  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.949   0.577   0.863  1.00  0.00           H  
HETATM   71  H16 UNL     1       4.291   0.573   3.362  1.00  0.00           H  
HETATM   72  H17 UNL     1       5.184  -1.520   2.865  1.00  0.00           H  
HETATM   73  H18 UNL     1       2.494  -2.616   2.070  1.00  0.00           H  
HETATM   74  H19 UNL     1       4.108  -3.355   1.987  1.00  0.00           H  
HETATM   75  H20 UNL     1       4.707  -2.034  -0.112  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.863  -1.958  -1.550  1.00  0.00           H  
HETATM   77  H22 UNL     1       0.908  -3.220  -0.763  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.026  -2.692   0.897  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.374   0.445  -1.354  1.00  0.00           H  
HETATM   80  H25 UNL     1      -1.229  -0.647  -4.230  1.00  0.00           H  
HETATM   81  H26 UNL     1      -2.444   0.426  -3.510  1.00  0.00           H  
HETATM   82  H27 UNL     1      -4.278  -4.007  -4.089  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.049  -3.723  -2.351  1.00  0.00           H  
HETATM   84  H29 UNL     1      -5.932  -1.971  -2.502  1.00  0.00           H  
HETATM   85  H30 UNL     1      -6.142  -2.469  -4.180  1.00  0.00           H  
HETATM   86  H31 UNL     1      -7.701  -3.840  -2.907  1.00  0.00           H  
HETATM   87  H32 UNL     1      -6.405  -4.795  -3.640  1.00  0.00           H  
HETATM   88  H33 UNL     1      -7.085  -5.465  -1.383  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.334  -5.231  -1.539  1.00  0.00           H  
HETATM   90  H35 UNL     1      -7.493  -3.413  -0.338  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.797  -2.880  -0.487  1.00  0.00           H  
HETATM   92  H37 UNL     1      -5.197  -5.015   0.791  1.00  0.00           H  
HETATM   93  H38 UNL     1      -6.909  -5.382   0.977  1.00  0.00           H  
HETATM   94  H39 UNL     1      -7.370  -3.315   2.101  1.00  0.00           H  
HETATM   95  H40 UNL     1      -6.252  -4.267   3.054  1.00  0.00           H  
HETATM   96  H41 UNL     1      -5.451  -1.884   1.170  1.00  0.00           H  
HETATM   97  H42 UNL     1      -5.890  -1.795   2.917  1.00  0.00           H  
HETATM   98  H43 UNL     1      -3.549  -1.420   2.406  1.00  0.00           H  
HETATM   99  H44 UNL     1      -3.828  -2.658   3.611  1.00  0.00           H  
HETATM  100  H45 UNL     1      -1.899  -2.989   2.345  1.00  0.00           H  
HETATM  101  H46 UNL     1      -3.885  -5.097   2.712  1.00  0.00           H  
HETATM  102  H47 UNL     1      -2.938  -5.407   1.224  1.00  0.00           H  
HETATM  103  H48 UNL     1      -2.132  -5.144   2.796  1.00  0.00           H  
HETATM  104  H49 UNL     1      -1.643  -3.251   0.141  1.00  0.00           H  
HETATM  105  H50 UNL     1      -3.265  -3.982  -0.123  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.065  -2.180   0.004  1.00  0.00           H  
HETATM  107  H52 UNL     1      -1.032   2.006  -3.165  1.00  0.00           H  
HETATM  108  H53 UNL     1       0.291   1.957  -1.958  1.00  0.00           H  
HETATM  109  H54 UNL     1      -0.063   2.738  -6.167  1.00  0.00           H  
HETATM  110  H55 UNL     1      -0.025   5.126  -5.182  1.00  0.00           H  
HETATM  111  H56 UNL     1       1.212   5.524  -3.865  1.00  0.00           H  
HETATM  112  H57 UNL     1      -0.642   7.094  -3.938  1.00  0.00           H  
HETATM  113  H58 UNL     1      -2.321   5.002  -3.059  1.00  0.00           H  
HETATM  114  H59 UNL     1      -1.215   7.044  -1.561  1.00  0.00           H  
HETATM  115  H60 UNL     1      -0.801   5.324  -1.424  1.00  0.00           H  
HETATM  116  H61 UNL     1       0.188   8.047   1.521  1.00  0.00           H  
HETATM  117  H62 UNL     1       0.401   5.647   1.566  1.00  0.00           H  
HETATM  118  H63 UNL     1       3.304  -2.757   4.229  1.00  0.00           H  
HETATM  119  H64 UNL     1       3.876  -0.310   5.379  1.00  0.00           H  
HETATM  120  H65 UNL     1       1.283  -1.696   3.761  1.00  0.00           H  
HETATM  121  H66 UNL     1       1.845  -0.591   5.041  1.00  0.00           H  
HETATM  122  H67 UNL     1       1.527   0.057   2.223  1.00  0.00           H  
HETATM  123  H68 UNL     1       1.038   1.527   3.692  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    8   67
CONECT    7   68
CONECT    8    9    9   69
CONECT    9   10   70
CONECT   10   11   54   71
CONECT   11   12   51   72
CONECT   12   13   73   74
CONECT   13   14   14   75
CONECT   14   15   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   36   79
CONECT   20   21   80   81
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34   35  100
CONECT   34  101  102  103
CONECT   35  104  105  106
CONECT   36   37  107  108
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  109
CONECT   41   42
CONECT   42   43  110  111
CONECT   43   44   45  112
CONECT   44  113
CONECT   45   46  114  115
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  116
CONECT   50  117
CONECT   51   52   53  118
CONECT   52  119
CONECT   53   54  120  121
CONECT   54   55  122
CONECT   55  123
END

HMDB0274933
     RDKit          3D
PGP(i-13:0/5-iso PGF2VI)
123123  0  0  0  0  0  0  0  0999 V2000
    5.1854    3.4842    3.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    3.6456    1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    4.0601    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    4.1987   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    2.9539   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    1.8625   -0.8424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9170    0.7615   -1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.2865    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.6486    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.0377    2.5383 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1038   -1.3929    2.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5142   -2.3926    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -2.1732    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -2.1373   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -2.2972   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -1.2221   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.6156    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -0.8547   -1.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.1049   -2.2421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4282   -3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -1.4975   -2.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -2.1135   -3.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -1.6246   -4.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -3.2360   -3.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -2.8356   -3.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -4.0189   -2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2896   -4.6843   -1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -3.7450   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1297   -4.5535    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2701   -3.6599    2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -2.5244    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -2.5326    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -3.3240    1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -4.7894    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -3.1592    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.3865   -2.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.2283   -3.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    2.7992   -4.2876 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6008    3.0785   -3.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044    2.8540   -5.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819    3.8768   -3.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    5.1520   -4.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    6.1021   -3.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1077    5.6905   -3.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    6.2610   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497    6.6834   -1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    6.8815   -0.1245 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5348    7.2645   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    8.1066    0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    5.4418    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -1.6894    4.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2489   -1.1801    5.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.9979    4.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    0.1132    3.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.3307    3.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    2.5116    3.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    4.3177    4.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    3.4636    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    2.7593    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.4841    1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    5.0743    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    3.4173    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    4.6024   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.9970   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    2.6345   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    3.2959   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.2016   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3572   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.3846    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.5766    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.5732    3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.5198    2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -2.6159    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -3.3555    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -2.0340   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.9578   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.2203   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -2.6920    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739    0.4452   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.6469   -4.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.4256   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -4.0074   -4.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -3.7231   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320   -1.9706   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.4687   -4.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7008   -3.8399   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -4.7948   -3.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0846   -5.4647   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -5.2309   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -3.4134   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -2.8798   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966   -5.0148    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -5.3824    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3698   -3.3153    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -4.2669    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -1.8844    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -1.7953    2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.4199    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -2.6581    3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.9889    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -5.0969    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -5.4068    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -5.1440    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -3.2512    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.9820   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -2.1801    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    2.0059   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    1.9569   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.7381   -6.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    5.1259   -5.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5245   -3.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6416    7.0937   -3.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    5.0016   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    7.0444   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    5.3243   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    8.0465    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    5.6473    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.7565    4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -0.3095    5.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -1.6956    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.5912    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    0.0572    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.5267    3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 19 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 11 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 10  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  6
  7 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  1
 11 72  1  1
 12 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  1
 20 80  1  0
 20 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 31 96  1  0
 31 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 40109  1  0
 42110  1  0
 42111  1  0
 43112  1  6
 44113  1  0
 45114  1  0
 45115  1  0
 49116  1  0
 50117  1  0
 51118  1  1
 52119  1  0
 53120  1  0
 53121  1  0
 54122  1  6
 55123  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-3-({[(2R)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-[(11-methyldodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonate	HMDB

Chemical Formula

C₃₇H₆₈O₁₆P₂

Average Molecular Weight

830.883

Monoisotopic Molecular Weight

830.398260106

IUPAC Name

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

Traditional Name

(2S)-3-{[(2R)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-[(11-methyldodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H68O16P2/c1-4-5-11-17-29(38)21-22-33-32(34(40)23-35(33)41)18-14-15-20-37(43)53-31(27-52-55(47,48)51-25-30(39)24-50-54(44,45)46)26-49-36(42)19-13-10-8-6-7-9-12-16-28(2)3/h14-15,21-22,28-35,38-41H,4-13,16-20,23-27H2,1-3H3,(H,47,48)(H2,44,45,46)/b15-14-,22-21+/t29-,30+,31-,32+,33-,34+,35-/m1/s1

InChI Key

JYOQMFAHUCNBGG-SKBNODCGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diacylglycerophosphoglycerophosphate
Glycerophospholipid
Sn-glycerol-3-phosphate
Dialkyl phosphate
Monoalkyl phosphate
Fatty acid ester
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Dicarboxylic acid or derivatives
Cyclopentanol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0274933)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.27	ALOGPS
logP	4.79	ChemAxon
logS	-5.2	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	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	206.51 m³·mol⁻¹	ChemAxon
Polarizability	87.75 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]+	283.245	32859911
AllCCS	[M+H-H2O]+	283.368	32859911
AllCCS	[M+Na]+	283.04	32859911
AllCCS	[M+NH4]+	283.091	32859911
AllCCS	[M-H]-	280.702	32859911
AllCCS	[M+Na-2H]-	286.764	32859911
AllCCS	[M+HCOO]-	293.457	32859911
DeepCCS	[M+H]+	280.115	30932474
DeepCCS	[M-H]-	278.342	30932474
DeepCCS	[M-2H]-	312.374	30932474
DeepCCS	[M+Na]+	286.578	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(i-13:0/5-iso PGF2VI)	CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O	5318.4	Standard polar	33892256
PGP(i-13:0/5-iso PGF2VI)	CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O	4366.3	Standard non polar	33892256
PGP(i-13:0/5-iso PGF2VI)	CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O	5804.5	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(i-13:0/5-iso PGF2VI) 10V, Positive-QTOF	splash10-03xs-1000040930-81494cfe632f4f017b0b	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/5-iso PGF2VI) 20V, Positive-QTOF	splash10-014i-6300034900-5944ee37bd08e477e24c	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/5-iso PGF2VI) 40V, Positive-QTOF	splash10-07cr-5600930000-563f33e1652575f29ea6	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/5-iso PGF2VI) 10V, Negative-QTOF	splash10-01t9-0000000790-0d6ffeb8f72a87f4fc9d	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/5-iso PGF2VI) 20V, Negative-QTOF	splash10-08i0-6013014910-30ff2d33770088768db6	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(i-13:0/5-iso PGF2VI) 40V, Negative-QTOF	splash10-004i-9123010000-f763e1e2c8fa14ea73ef	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

156978285

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(i-13:0/5-iso PGF2VI) (HMDB0274933)

MOL for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

3D MOL for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

3D SDF for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

3D-SDF for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

PDB for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

3D PDB for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

SMILES for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

INCHI for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

Structure for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

3D Structure for HMDB0274933 (PGP(i-13:0/5-iso PGF2VI))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra