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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (61) Show 61 proteins XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 10:04:24 UTC

Update Date

2022-11-30 19:55:58 UTC

HMDB ID

HMDB0265680

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(22:1(13Z)/PGD2)

Description

PA(22:1(13Z)/PGD2) is an oxidized phosphatidic acid (PA). Oxidized phosphatidic acids are glycerophospholipids in which a phosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidic acids 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, phosphatidic acids 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. PA(22:1(13Z)/PGD2), in particular, consists of one chain of one 13Z-docosenoyl at the C-1 position and one chain of Prostaglandin D2 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 PAs can be synthesized via three different routes. In one route, the oxidized PA is synthetized de novo following the same mechanisms as for PAs 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 PA backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309122112042D          

 57 57  0  0  1  0            999 V2000
    7.4492  -18.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -17.6632    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242  -17.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742  -17.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -16.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637  -16.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637  -15.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4492  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348  -15.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203  -14.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678  -16.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823  -16.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968  -16.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112  -14.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257  -13.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257  -13.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782  -15.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -16.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0216  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4505  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650  -14.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795  -13.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9657  -13.1303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3526  -12.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7727  -12.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1852  -13.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0057  -13.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6332  -14.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8047  -15.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916  -15.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631  -16.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7500  -17.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1477  -16.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3193  -17.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1039  -17.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754  -18.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0600  -18.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 31 32  1  0  0  0  0
  7 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  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0265680
     RDKit          3D
PA(22:1(13Z)/PGD2)
136136  0  0  0  0  0  0  0  0999 V2000
  -15.0410    2.1613    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4433    1.4843    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1443    0.1703    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2632   -0.8113    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0193   -1.0574    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0699   -2.0256    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6234   -1.5257    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6686   -2.5363   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2288   -2.0727   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0122   -1.8282   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -2.0012   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0533   -0.7179   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5587   -0.1420   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -1.0921   -3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -1.5225   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.3439   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.3714   -3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.5237   -3.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    1.4010   -2.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    0.8973   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.9708   -1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.4837   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    0.0999   -0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    0.4758    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    0.0622    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7979    0.8154    2.9126 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3077    2.2561    2.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    2.1794    3.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    3.6945    3.7613 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0934    3.4873    4.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    4.4913    5.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    4.5997    2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.6989    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.2689    3.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0123    4.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    0.0938    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058    0.1046    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -0.0869    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -0.1073   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631    0.7539   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066    1.8160   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017    1.7372   -0.9690 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8612    2.9028   -0.2536 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9437    3.9454   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    2.3706    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.9283    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    0.2425    2.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    0.5259   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2385    0.4436   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6879   -0.6107   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0864   -0.5928   -1.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8444    0.1858   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7001   -1.9199   -2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7467   -2.8657   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -2.3733    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876   -3.4335    1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1072   -4.7381    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7125    1.9094    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9852    1.8975    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0381    3.2654    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2137    2.1376    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6130    1.3521    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4337   -0.2365    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1048    0.3240    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1069   -0.5042    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8329   -1.7785    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2663   -1.4267    3.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4340   -0.1015    2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4566   -3.0503    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1673   -2.0674    2.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0578   -0.5723    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4841   -1.3292   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3204   -3.4670   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8881   -2.8602    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0535   -1.9098   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9129   -1.4838   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1879   -2.8042   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1557   -2.2956   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7008    0.0114   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969   -0.9138   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4007    0.2472   -3.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793    0.7775   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826   -2.0283   -3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4023   -0.7126   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -2.2845   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -1.9752   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883    0.3507   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -0.7034   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    0.7237   -3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.4136   -4.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.2867   -2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132    2.1068   -4.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    0.7701   -3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    2.4285   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4602   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521   -0.1951   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.2950   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122112042D          

 57 57  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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 31 32  1  0  0  0  0
  7 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  1  0  0  0  0
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 42 48  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0265680

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(49)54-36-39(37-55-57(51,52)53)56-45(50)32-28-24-23-26-30-40-41(43(48)35-42(40)47)34-33-38(46)29-25-6-4-2/h12-13,23,26,33-34,38-42,46-47H,3-11,14-22,24-25,27-32,35-37H2,1-2H3,(H2,51,52,53)/b13-12-,26-23-,34-33+/t38-,39+,40+,41+,42-/m0/s1

> <INCHI_KEY>
HXBHYQAXCWSPIL-BBQJVASJSA-N

> <FORMULA>
C45H79O11P

> <MOLECULAR_WEIGHT>
827.09

> <EXACT_MASS>
826.536000362

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.23557495303513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.55

> <JCHEM_LOGP>
11.153705443333333

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234640651021

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3179341745771915

> <JCHEM_PKA_STRONGEST_BASIC>
-1.59792297347428

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
229.64590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0265680
     RDKit          3D
PA(22:1(13Z)/PGD2)
136136  0  0  0  0  0  0  0  0999 V2000
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  -15.4433    1.4843    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1443    0.1703    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2632   -0.8113    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0193   -1.0574    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0699   -2.0256    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6234   -1.5257    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6686   -2.5363   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2288   -2.0727   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0122   -1.8282   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -2.0012   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
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HETATM   46  C   UNK     0      28.346 -25.523   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      29.877 -25.684   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      27.315 -26.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.635 -28.174   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.491 -29.205   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.811 -30.711   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.667 -31.741   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      28.276 -31.187   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.596 -32.693   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.061 -33.169   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.381 -34.675   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.845 -35.151   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   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                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    7   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                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   42   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0265680
HETATM    1  C1  UNL     1     -15.041   2.161   1.019  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.443   1.484   2.301  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.144   0.170   2.067  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.263  -0.811   1.303  1.00  0.00           C  
HETATM    5  C5  UNL     1     -14.019  -1.057   2.103  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.070  -2.026   1.430  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.623  -1.526   0.092  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.669  -2.536  -0.558  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.229  -2.073  -1.878  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.012  -1.828  -2.302  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.843  -2.001  -1.437  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.053  -0.718  -1.264  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.559  -0.142  -2.551  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.688  -1.092  -3.294  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.475  -1.522  -2.570  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.566  -0.344  -2.220  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.158   0.371  -3.442  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.260   1.524  -3.380  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.869   1.401  -2.979  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.539   0.897  -1.638  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.022   0.971  -1.528  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.432   0.484  -0.189  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.607   0.100  -0.061  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.473   0.476   0.835  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.232   0.062   2.124  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.798   0.815   2.913  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.308   2.256   2.987  1.00  0.00           C  
HETATM   28  O3  UNL     1      -0.958   2.179   3.588  1.00  0.00           O  
HETATM   29  P1  UNL     1      -1.670   3.694   3.761  1.00  0.00           P  
HETATM   30  O4  UNL     1      -3.093   3.487   4.215  1.00  0.00           O  
HETATM   31  O5  UNL     1      -0.839   4.491   5.019  1.00  0.00           O  
HETATM   32  O6  UNL     1      -1.645   4.600   2.355  1.00  0.00           O  
HETATM   33  O7  UNL     1       2.050   0.699   2.339  1.00  0.00           O  
HETATM   34  C26 UNL     1       3.127   0.269   3.102  1.00  0.00           C  
HETATM   35  O8  UNL     1       2.871   0.012   4.317  1.00  0.00           O  
HETATM   36  C27 UNL     1       4.510   0.094   2.614  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.606   0.105   1.111  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.050  -0.087   0.687  1.00  0.00           C  
HETATM   39  C30 UNL     1       6.215  -0.107  -0.766  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.963   0.754  -1.401  1.00  0.00           C  
HETATM   41  C32 UNL     1       7.707   1.816  -0.755  1.00  0.00           C  
HETATM   42  C33 UNL     1       9.202   1.737  -0.969  1.00  0.00           C  
HETATM   43  C34 UNL     1       9.861   2.903  -0.254  1.00  0.00           C  
HETATM   44  O9  UNL     1       8.944   3.945  -0.063  1.00  0.00           O  
HETATM   45  C35 UNL     1      10.319   2.371   1.072  1.00  0.00           C  
HETATM   46  C36 UNL     1       9.940   0.928   1.094  1.00  0.00           C  
HETATM   47  O10 UNL     1       9.771   0.243   2.087  1.00  0.00           O  
HETATM   48  C37 UNL     1       9.818   0.526  -0.345  1.00  0.00           C  
HETATM   49  C38 UNL     1      11.239   0.444  -0.850  1.00  0.00           C  
HETATM   50  C39 UNL     1      11.688  -0.611  -1.539  1.00  0.00           C  
HETATM   51  C40 UNL     1      13.086  -0.593  -1.987  1.00  0.00           C  
HETATM   52  O11 UNL     1      13.844   0.186  -1.099  1.00  0.00           O  
HETATM   53  C41 UNL     1      13.700  -1.920  -2.257  1.00  0.00           C  
HETATM   54  C42 UNL     1      13.747  -2.866  -1.107  1.00  0.00           C  
HETATM   55  C43 UNL     1      14.520  -2.373   0.086  1.00  0.00           C  
HETATM   56  C44 UNL     1      14.488  -3.433   1.171  1.00  0.00           C  
HETATM   57  C45 UNL     1      15.107  -4.738   0.699  1.00  0.00           C  
HETATM   58  H1  UNL     1     -15.712   1.909   0.188  1.00  0.00           H  
HETATM   59  H2  UNL     1     -13.985   1.897   0.801  1.00  0.00           H  
HETATM   60  H3  UNL     1     -15.038   3.265   1.182  1.00  0.00           H  
HETATM   61  H4  UNL     1     -16.214   2.138   2.811  1.00  0.00           H  
HETATM   62  H5  UNL     1     -14.613   1.352   3.018  1.00  0.00           H  
HETATM   63  H6  UNL     1     -16.434  -0.237   3.056  1.00  0.00           H  
HETATM   64  H7  UNL     1     -17.105   0.324   1.507  1.00  0.00           H  
HETATM   65  H8  UNL     1     -15.107  -0.504   0.271  1.00  0.00           H  
HETATM   66  H9  UNL     1     -15.833  -1.778   1.251  1.00  0.00           H  
HETATM   67  H10 UNL     1     -14.266  -1.427   3.095  1.00  0.00           H  
HETATM   68  H11 UNL     1     -13.434  -0.102   2.218  1.00  0.00           H  
HETATM   69  H12 UNL     1     -13.457  -3.050   1.375  1.00  0.00           H  
HETATM   70  H13 UNL     1     -12.167  -2.067   2.089  1.00  0.00           H  
HETATM   71  H14 UNL     1     -12.058  -0.572   0.160  1.00  0.00           H  
HETATM   72  H15 UNL     1     -13.484  -1.329  -0.588  1.00  0.00           H  
HETATM   73  H16 UNL     1     -12.320  -3.467  -0.689  1.00  0.00           H  
HETATM   74  H17 UNL     1     -10.888  -2.860   0.131  1.00  0.00           H  
HETATM   75  H18 UNL     1     -12.053  -1.910  -2.619  1.00  0.00           H  
HETATM   76  H19 UNL     1      -9.913  -1.484  -3.348  1.00  0.00           H  
HETATM   77  H20 UNL     1      -8.188  -2.804  -1.882  1.00  0.00           H  
HETATM   78  H21 UNL     1      -9.156  -2.296  -0.424  1.00  0.00           H  
HETATM   79  H22 UNL     1      -8.701   0.011  -0.719  1.00  0.00           H  
HETATM   80  H23 UNL     1      -7.197  -0.914  -0.599  1.00  0.00           H  
HETATM   81  H24 UNL     1      -8.401   0.247  -3.185  1.00  0.00           H  
HETATM   82  H25 UNL     1      -6.979   0.777  -2.301  1.00  0.00           H  
HETATM   83  H26 UNL     1      -7.283  -2.028  -3.505  1.00  0.00           H  
HETATM   84  H27 UNL     1      -6.402  -0.713  -4.308  1.00  0.00           H  
HETATM   85  H28 UNL     1      -4.902  -2.285  -3.148  1.00  0.00           H  
HETATM   86  H29 UNL     1      -5.787  -1.975  -1.584  1.00  0.00           H  
HETATM   87  H30 UNL     1      -5.188   0.351  -1.580  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.776  -0.703  -1.553  1.00  0.00           H  
HETATM   89  H32 UNL     1      -5.099   0.724  -3.977  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.700  -0.414  -4.145  1.00  0.00           H  
HETATM   91  H34 UNL     1      -3.768   2.287  -2.666  1.00  0.00           H  
HETATM   92  H35 UNL     1      -3.313   2.107  -4.370  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.342   0.770  -3.767  1.00  0.00           H  
HETATM   94  H37 UNL     1      -1.381   2.429  -3.124  1.00  0.00           H  
HETATM   95  H38 UNL     1      -1.921   1.460  -0.785  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.752  -0.195  -1.570  1.00  0.00           H  
HETATM   97  H40 UNL     1       0.467   0.295  -2.284  1.00  0.00           H  
HETATM   98  H41 UNL     1       0.257   2.032  -1.688  1.00  0.00           H  
HETATM   99  H42 UNL     1       0.146  -1.014   2.114  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.188  -0.046   2.727  1.00  0.00           H  
HETATM  101  H44 UNL     1       0.820   0.486   3.984  1.00  0.00           H  
HETATM  102  H45 UNL     1       0.929   2.865   3.677  1.00  0.00           H  
HETATM  103  H46 UNL     1       0.154   2.708   1.991  1.00  0.00           H  
HETATM  104  H47 UNL     1      -0.274   5.216   4.663  1.00  0.00           H  
HETATM  105  H48 UNL     1      -1.656   4.056   1.543  1.00  0.00           H  
HETATM  106  H49 UNL     1       5.081   0.985   3.005  1.00  0.00           H  
HETATM  107  H50 UNL     1       4.979  -0.800   3.062  1.00  0.00           H  
HETATM  108  H51 UNL     1       4.038  -0.814   0.775  1.00  0.00           H  
HETATM  109  H52 UNL     1       4.114   0.961   0.658  1.00  0.00           H  
HETATM  110  H53 UNL     1       6.341  -1.125   1.057  1.00  0.00           H  
HETATM  111  H54 UNL     1       6.652   0.593   1.264  1.00  0.00           H  
HETATM  112  H55 UNL     1       5.663  -0.908  -1.328  1.00  0.00           H  
HETATM  113  H56 UNL     1       7.048   0.687  -2.511  1.00  0.00           H  
HETATM  114  H57 UNL     1       7.407   2.780  -1.289  1.00  0.00           H  
HETATM  115  H58 UNL     1       7.522   2.016   0.289  1.00  0.00           H  
HETATM  116  H59 UNL     1       9.491   1.769  -2.036  1.00  0.00           H  
HETATM  117  H60 UNL     1      10.701   3.337  -0.850  1.00  0.00           H  
HETATM  118  H61 UNL     1       8.561   3.849   0.825  1.00  0.00           H  
HETATM  119  H62 UNL     1      11.441   2.484   1.108  1.00  0.00           H  
HETATM  120  H63 UNL     1       9.828   2.934   1.908  1.00  0.00           H  
HETATM  121  H64 UNL     1       9.283  -0.407  -0.488  1.00  0.00           H  
HETATM  122  H65 UNL     1      11.938   1.256  -0.660  1.00  0.00           H  
HETATM  123  H66 UNL     1      10.980  -1.411  -1.720  1.00  0.00           H  
HETATM  124  H67 UNL     1      13.106  -0.012  -2.955  1.00  0.00           H  
HETATM  125  H68 UNL     1      14.447   0.816  -1.568  1.00  0.00           H  
HETATM  126  H69 UNL     1      13.168  -2.420  -3.082  1.00  0.00           H  
HETATM  127  H70 UNL     1      14.773  -1.716  -2.549  1.00  0.00           H  
HETATM  128  H71 UNL     1      14.318  -3.770  -1.476  1.00  0.00           H  
HETATM  129  H72 UNL     1      12.758  -3.254  -0.820  1.00  0.00           H  
HETATM  130  H73 UNL     1      15.586  -2.184  -0.150  1.00  0.00           H  
HETATM  131  H74 UNL     1      14.116  -1.451   0.538  1.00  0.00           H  
HETATM  132  H75 UNL     1      15.010  -3.114   2.076  1.00  0.00           H  
HETATM  133  H76 UNL     1      13.429  -3.660   1.451  1.00  0.00           H  
HETATM  134  H77 UNL     1      16.086  -4.532   0.200  1.00  0.00           H  
HETATM  135  H78 UNL     1      14.406  -5.281   0.014  1.00  0.00           H  
HETATM  136  H79 UNL     1      15.287  -5.393   1.566  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   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   97   98
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   99  100
CONECT   26   27   33  101
CONECT   27   28  102  103
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  104
CONECT   32  105
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40   40  112
CONECT   40   41  113
CONECT   41   42  114  115
CONECT   42   43   48  116
CONECT   43   44   45  117
CONECT   44  118
CONECT   45   46  119  120
CONECT   46   47   47   48
CONECT   48   49  121
CONECT   49   50   50  122
CONECT   50   51  123
CONECT   51   52   53  124
CONECT   52  125
CONECT   53   54  126  127
CONECT   54   55  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57  134  135  136
END

HMDB0265680
     RDKit          3D
PA(22:1(13Z)/PGD2)
136136  0  0  0  0  0  0  0  0999 V2000
  -15.0410    2.1613    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4433    1.4843    2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1443    0.1703    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2632   -0.8113    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0193   -1.0574    2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0699   -2.0256    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6234   -1.5257    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6686   -2.5363   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2288   -2.0727   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0122   -1.8282   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -2.0012   -1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0533   -0.7179   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5587   -0.1420   -2.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -1.0921   -3.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -1.5225   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -0.3439   -2.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    0.3714   -3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    1.5237   -3.3797 C   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
[(2R)-3-[(13Z)-Docos-13-enoyloxy]-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propoxy]phosphonate	Generator

Chemical Formula

C₄₅H₇₉O₁₁P

Average Molecular Weight

827.09

Monoisotopic Molecular Weight

826.536000362

IUPAC Name

[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propoxy]phosphonic acid

Traditional Name

(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C45H79O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(49)54-36-39(37-55-57(51,52)53)56-45(50)32-28-24-23-26-30-40-41(43(48)35-42(40)47)34-33-38(46)29-25-6-4-2/h12-13,23,26,33-34,38-42,46-47H,3-11,14-22,24-25,27-32,35-37H2,1-2H3,(H2,51,52,53)/b13-12-,26-23-,34-33+/t38-,39+,40+,41+,42-/m0/s1

InChI Key

HXBHYQAXCWSPIL-BBQJVASJSA-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	7.55	ALOGPS
logP	11.15	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	229.65 m³·mol⁻¹	ChemAxon
Polarizability	98.24 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]+	292.655	32859911
AllCCS	[M+H-H2O]+	292.734	32859911
AllCCS	[M+Na]+	292.51	32859911
AllCCS	[M+NH4]+	292.548	32859911
AllCCS	[M-H]-	286.006	32859911
AllCCS	[M+Na-2H]-	292.671	32859911
AllCCS	[M+HCOO]-	299.992	32859911
DeepCCS	[M+H]+	260.546	30932474
DeepCCS	[M-H]-	258.893	30932474
DeepCCS	[M-2H]-	292.927	30932474
DeepCCS	[M+Na]+	266.703	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(22:1(13Z)/PGD2)	CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC	5227.3	Standard polar	33892256
PA(22:1(13Z)/PGD2)	CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC	4964.8	Standard non polar	33892256
PA(22:1(13Z)/PGD2)	CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC	6017.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PA(22:1(13Z)/PGD2) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(22:1(13Z)/PGD2) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(22:1(13Z)/PGD2) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(22:1(13Z)/PGD2) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(22:1(13Z)/PGD2) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 10V, Positive-QTOF	splash10-0a6r-0000000090-efc331e68de5c1eb1574	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 20V, Positive-QTOF	splash10-004i-0000000590-2e2198df128db1ec2f47	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 40V, Positive-QTOF	splash10-004i-0000900620-82c45200fc87472e7704	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 10V, Negative-QTOF	splash10-004i-0000000090-88194fb0a0ec83ca8b1f	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 20V, Negative-QTOF	splash10-0fg9-0006900040-6294211df2ae26907bf0	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 40V, Negative-QTOF	splash10-0f79-0009200000-a99000bbbade23b94e26	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 10V, Positive-QTOF	splash10-0002-0000000090-8fb063501731269d93c3	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 20V, Positive-QTOF	splash10-0udk-0000000990-d5b69968f17a7c948909	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(22:1(13Z)/PGD2) 40V, Positive-QTOF	splash10-0002-0000390340-8058df2deb8e7d400141	2021-09-28	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 ]

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Phospholipase D2

General function:: Involved in protein binding
Specific function:: May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:: PLD2
Uniprot ID:: O14939
Molecular weight:: 104656.485

Enzyme Details

2. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

3. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

4. Lipid phosphate phosphohydrolase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:: PPAP2C
Uniprot ID:: O43688
Molecular weight:: 32573.435

Enzyme Details

5. Diacylglycerol kinase alpha

General function:: Involved in diacylglycerol kinase activity
Specific function:: Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:: DGKA
Uniprot ID:: P23743
Molecular weight:: 82629.5

Enzyme Details

6. Diacylglycerol kinase delta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:: DGKD
Uniprot ID:: Q16760
Molecular weight:: 134524.2

Enzyme Details

7. Lipid phosphate phosphohydrolase 1

General function:: Involved in catalytic activity
Specific function:: Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:: PPAP2A
Uniprot ID:: O14494
Molecular weight:: 32155.715

Enzyme Details

8. Diacylglycerol kinase beta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:: DGKB
Uniprot ID:: Q9Y6T7
Molecular weight:: 90594.7

Enzyme Details

9. Diacylglycerol kinase iota

General function:: Involved in diacylglycerol kinase activity
Specific function:: ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:: DGKI
Uniprot ID:: O75912
Molecular weight:: 116996.2

Enzyme Details

10. Lipid phosphate phosphohydrolase 3

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:: PPAP2B
Uniprot ID:: O14495
Molecular weight:: 35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Showing metabocard for PA(22:1(13Z)/PGD2) (HMDB0265680)

MOL for HMDB0265680 (PA(22:1(13Z)/PGD2))

3D MOL for HMDB0265680 (PA(22:1(13Z)/PGD2))

3D SDF for HMDB0265680 (PA(22:1(13Z)/PGD2))

3D-SDF for HMDB0265680 (PA(22:1(13Z)/PGD2))

PDB for HMDB0265680 (PA(22:1(13Z)/PGD2))

3D PDB for HMDB0265680 (PA(22:1(13Z)/PGD2))

SMILES for HMDB0265680 (PA(22:1(13Z)/PGD2))

INCHI for HMDB0265680 (PA(22:1(13Z)/PGD2))

Structure for HMDB0265680 (PA(22:1(13Z)/PGD2))

3D Structure for HMDB0265680 (PA(22:1(13Z)/PGD2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes