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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 21:59:58 UTC

Update Date

2022-11-30 20:04:08 UTC

HMDB ID

HMDB0283595

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Description

PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines 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, phosphatidylserines 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. PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of one Prostaglandin D1 at the C-1 position and one chain of 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl 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 PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs 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 PS backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309142100002D          

 63 63  0  0  1  0            999 V2000
    8.2768    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    2.9139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5623    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    1.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    0.8514    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    0.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    0.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -1.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8478   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3361   -1.5466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5076   -2.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9444    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1706    1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    3.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1347   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8491    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1347    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4202    4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912    4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768    5.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912    6.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912    7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    2.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    4.1514    0.0000 O   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  2  0  0  0  0
  5  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
M  END

HMDB0283595
     RDKit          3D
PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139139  0  0  0  0  0  0  0  0999 V2000
    8.9595   -1.3260    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558   -1.1804    3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -2.4319    3.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060   -3.1482    3.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -2.8583    3.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894   -1.7181    2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.6666    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -2.8703    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396   -2.6254   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254   -2.5371   -1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -2.6414   -2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -2.8043   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -3.8259   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -4.9941   -2.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -5.0438   -3.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -6.0469   -3.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -7.2377   -2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -7.5372   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -7.5176   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -7.1869    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -6.1580    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -4.9251    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -4.7696   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -3.8492    1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -2.6275    1.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8463   -1.4963    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -1.5812    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -1.2694   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.9029   -0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824   -1.3368   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -0.5371   -3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.9117   -2.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    1.8436   -3.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    3.2947   -3.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    3.4352   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    4.8068   -1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0154    5.8661   -1.6533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5063    5.6780   -2.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130    5.8451   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122    5.7679    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    6.3176    1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    4.7583    0.3822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2920    5.0122    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    5.2853    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    5.5146    2.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0292    4.3600    2.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    5.8642    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    4.7668    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933    5.0869    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    6.3224   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    6.1732   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -2.1734    2.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -2.9983    3.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -2.3441    4.3131 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.7000   -3.4152    4.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -1.8496    5.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242   -1.0054    3.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391   -1.2558    3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235    0.0834    2.9711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4087    0.9909    4.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9380   -0.0801    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2305   -0.8126    1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9808    0.5584    3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -0.3193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4302   -1.8874    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286   -1.8450    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1251   -0.6139    2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3838   -0.4618    3.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7143   -2.7988    4.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708   -4.1330    4.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956   -3.8090    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -2.8598    4.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -0.7395    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.6955    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -3.7373    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -3.2630    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497   -2.5064   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -2.3521   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.6018   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036   -3.2973   -3.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -1.9958   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -3.8299   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -5.8580   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -4.9385   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -4.1465   -3.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -5.9599   -4.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -7.3192   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -8.1196   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -7.7937   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309142100002D          

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 61 63  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0283595

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-47(54)62-40(37-60-63(57,58)61-38-43(49)48(55)56)36-59-46(53)31-27-24-23-26-30-41-42(45(52)35-44(41)51)34-33-39(50)29-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-22,33-34,39-44,50-51H,3-4,6,8,11,14,17,20,23-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,34-33+/t39-,40+,41+,42+,43-,44-/m0/s1

> <INCHI_KEY>
XAOXYXKKRBYEGA-ZPFSGQQISA-N

> <FORMULA>
C48H76NO13P

> <MOLECULAR_WEIGHT>
906.104

> <EXACT_MASS>
905.505428509

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.91392042494209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
7.319893010060011

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784687853623197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4683346192962397

> <JCHEM_PKA_STRONGEST_BASIC>
9.376597847550807

> <JCHEM_POLAR_SURFACE_AREA>
229.20999999999995

> <JCHEM_REFRACTIVITY>
252.37430000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0283595
     RDKit          3D
PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139139  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  N   UNK     0      15.450   6.209   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.116   5.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.116   3.899   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.783   3.129   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      12.783   1.589   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      14.323   1.589   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.243   1.589   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.783   0.049   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.116  -0.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.116  -2.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.783  -3.031   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.449  -2.261   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.115  -3.031   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.115  -4.571   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.448  -3.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.781  -3.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.113  -3.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.780  -2.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.627  -2.887   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.948  -4.393   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.658  -1.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.888  -0.409   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.514   0.998   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.619  -0.729   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.763   0.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.443   1.808   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.587   2.838   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.052   2.362   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.267   4.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.802   4.820   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.482   6.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.982   6.803   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.303   8.309   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.450  -3.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.784  -2.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.784  -0.721   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.117  -3.031   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.451  -2.261   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.785  -3.031   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.118  -2.261   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.118  -0.721   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.452   0.049   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.452   1.589   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.118   2.359   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.118   3.899   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.785   4.669   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.451   3.899   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.117   4.669   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.117   6.209   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.451   6.979   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.451   8.519   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.117   9.289   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.784   8.519   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.450   9.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.450  10.829   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.784  11.599   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.784  13.139   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.783   6.209   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.449   5.439   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.783   7.749   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61    2   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END

COMPND    HMDB0283595
HETATM    1  C1  UNL     1       8.959  -1.326   2.015  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.856  -1.180   3.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.766  -2.432   3.748  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.706  -3.148   3.802  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.434  -2.858   3.267  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.989  -1.718   2.581  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.562  -1.667   1.350  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.492  -2.870   0.489  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.340  -2.625  -0.683  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.925  -2.537  -1.903  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.581  -2.641  -2.404  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.427  -2.804  -1.576  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.613  -3.826  -1.629  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.714  -4.994  -2.534  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.511  -5.044  -3.358  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.337  -6.047  -3.396  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.128  -7.238  -2.572  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.311  -7.537  -1.730  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.289  -7.518  -0.434  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.138  -7.187   0.406  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.505  -6.158   1.396  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.169  -4.925   0.947  1.00  0.00           C  
HETATM   23  O1  UNL     1      -1.658  -4.770  -0.198  1.00  0.00           O  
HETATM   24  O2  UNL     1      -1.293  -3.849   1.802  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.877  -2.627   1.697  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.846  -1.496   1.499  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.260  -1.581   0.211  1.00  0.00           O  
HETATM   28  C25 UNL     1      -1.048  -1.269  -0.902  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.249  -0.903  -0.642  1.00  0.00           O  
HETATM   30  C26 UNL     1      -0.582  -1.337  -2.306  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.513  -0.537  -3.206  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.378   0.912  -2.762  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.259   1.844  -3.550  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.025   3.295  -3.118  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.317   3.435  -1.681  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.137   4.807  -1.080  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.015   5.866  -1.653  1.00  0.00           C  
HETATM   38  O5  UNL     1      -3.506   5.678  -2.906  1.00  0.00           O  
HETATM   39  C34 UNL     1      -4.213   5.845  -0.692  1.00  0.00           C  
HETATM   40  C35 UNL     1      -3.512   5.768   0.608  1.00  0.00           C  
HETATM   41  O6  UNL     1      -3.680   6.318   1.664  1.00  0.00           O  
HETATM   42  C36 UNL     1      -2.401   4.758   0.382  1.00  0.00           C  
HETATM   43  C37 UNL     1      -1.292   5.012   1.296  1.00  0.00           C  
HETATM   44  C38 UNL     1      -0.054   5.285   0.966  1.00  0.00           C  
HETATM   45  C39 UNL     1       0.938   5.515   2.094  1.00  0.00           C  
HETATM   46  O7  UNL     1       1.029   4.360   2.885  1.00  0.00           O  
HETATM   47  C40 UNL     1       2.298   5.864   1.545  1.00  0.00           C  
HETATM   48  C41 UNL     1       2.836   4.767   0.690  1.00  0.00           C  
HETATM   49  C42 UNL     1       4.193   5.087   0.107  1.00  0.00           C  
HETATM   50  C43 UNL     1       4.143   6.322  -0.768  1.00  0.00           C  
HETATM   51  C44 UNL     1       3.194   6.173  -1.924  1.00  0.00           C  
HETATM   52  C45 UNL     1      -2.774  -2.173   2.794  1.00  0.00           C  
HETATM   53  O8  UNL     1      -3.872  -2.998   3.030  1.00  0.00           O  
HETATM   54  P1  UNL     1      -4.780  -2.344   4.313  1.00  0.00           P  
HETATM   55  O9  UNL     1      -5.700  -3.415   4.843  1.00  0.00           O  
HETATM   56  O10 UNL     1      -3.755  -1.850   5.570  1.00  0.00           O  
HETATM   57  O11 UNL     1      -5.624  -1.005   3.764  1.00  0.00           O  
HETATM   58  C46 UNL     1      -6.939  -1.256   3.430  1.00  0.00           C  
HETATM   59  C47 UNL     1      -7.524   0.083   2.971  1.00  0.00           C  
HETATM   60  N1  UNL     1      -7.409   0.991   4.093  1.00  0.00           N  
HETATM   61  C48 UNL     1      -8.938  -0.080   2.558  1.00  0.00           C  
HETATM   62  O12 UNL     1      -9.231  -0.813   1.581  1.00  0.00           O  
HETATM   63  O13 UNL     1      -9.981   0.558   3.223  1.00  0.00           O  
HETATM   64  H1  UNL     1       9.147  -0.319   1.608  1.00  0.00           H  
HETATM   65  H2  UNL     1       8.430  -1.887   1.204  1.00  0.00           H  
HETATM   66  H3  UNL     1       9.829  -1.845   2.414  1.00  0.00           H  
HETATM   67  H4  UNL     1       7.125  -0.614   2.636  1.00  0.00           H  
HETATM   68  H5  UNL     1       8.384  -0.462   3.832  1.00  0.00           H  
HETATM   69  H6  UNL     1       8.714  -2.799   4.230  1.00  0.00           H  
HETATM   70  H7  UNL     1       6.771  -4.133   4.339  1.00  0.00           H  
HETATM   71  H8  UNL     1       4.996  -3.809   2.827  1.00  0.00           H  
HETATM   72  H9  UNL     1       4.746  -2.860   4.240  1.00  0.00           H  
HETATM   73  H10 UNL     1       4.954  -0.740   3.138  1.00  0.00           H  
HETATM   74  H11 UNL     1       4.238  -0.696   0.922  1.00  0.00           H  
HETATM   75  H12 UNL     1       5.060  -3.737   1.011  1.00  0.00           H  
HETATM   76  H13 UNL     1       3.510  -3.263   0.385  1.00  0.00           H  
HETATM   77  H14 UNL     1       6.450  -2.506  -0.459  1.00  0.00           H  
HETATM   78  H15 UNL     1       5.750  -2.352  -2.680  1.00  0.00           H  
HETATM   79  H16 UNL     1       3.393  -1.602  -2.939  1.00  0.00           H  
HETATM   80  H17 UNL     1       3.504  -3.297  -3.322  1.00  0.00           H  
HETATM   81  H18 UNL     1       2.178  -1.996  -0.858  1.00  0.00           H  
HETATM   82  H19 UNL     1       0.761  -3.830  -0.932  1.00  0.00           H  
HETATM   83  H20 UNL     1       1.910  -5.858  -1.877  1.00  0.00           H  
HETATM   84  H21 UNL     1       2.623  -4.939  -3.199  1.00  0.00           H  
HETATM   85  H22 UNL     1       0.328  -4.147  -3.992  1.00  0.00           H  
HETATM   86  H23 UNL     1      -1.220  -5.960  -4.077  1.00  0.00           H  
HETATM   87  H24 UNL     1       0.806  -7.319  -2.033  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.161  -8.120  -3.347  1.00  0.00           H  
HETATM   89  H26 UNL     1      -2.268  -7.794  -2.219  1.00  0.00           H  
HETATM   90  H27 UNL     1      -2.221  -7.772   0.106  1.00  0.00           H  
HETATM   91  H28 UNL     1       0.814  -7.003  -0.116  1.00  0.00           H  
HETATM   92  H29 UNL     1       0.078  -8.137   1.005  1.00  0.00           H  
HETATM   93  H30 UNL     1      -1.226  -6.645   2.128  1.00  0.00           H  
HETATM   94  H31 UNL     1       0.384  -5.945   2.043  1.00  0.00           H  
HETATM   95  H32 UNL     1      -2.462  -2.630   0.721  1.00  0.00           H  
HETATM   96  H33 UNL     1      -1.354  -0.562   1.714  1.00  0.00           H  
HETATM   97  H34 UNL     1      -0.053  -1.660   2.248  1.00  0.00           H  
HETATM   98  H35 UNL     1       0.422  -0.880  -2.364  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.601  -2.382  -2.676  1.00  0.00           H  
HETATM  100  H37 UNL     1      -2.555  -0.834  -3.079  1.00  0.00           H  
HETATM  101  H38 UNL     1      -1.197  -0.685  -4.250  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.324   1.217  -2.972  1.00  0.00           H  
HETATM  103  H40 UNL     1      -1.626   0.962  -1.708  1.00  0.00           H  
HETATM  104  H41 UNL     1      -3.324   1.564  -3.352  1.00  0.00           H  
HETATM  105  H42 UNL     1      -2.100   1.734  -4.649  1.00  0.00           H  
HETATM  106  H43 UNL     1      -0.936   3.524  -3.271  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.588   3.904  -3.819  1.00  0.00           H  
HETATM  108  H45 UNL     1      -1.567   2.794  -1.124  1.00  0.00           H  
HETATM  109  H46 UNL     1      -3.303   3.032  -1.371  1.00  0.00           H  
HETATM  110  H47 UNL     1      -1.062   5.112  -1.266  1.00  0.00           H  
HETATM  111  H48 UNL     1      -2.549   6.886  -1.571  1.00  0.00           H  
HETATM  112  H49 UNL     1      -3.128   6.324  -3.572  1.00  0.00           H  
HETATM  113  H50 UNL     1      -4.803   4.949  -0.947  1.00  0.00           H  
HETATM  114  H51 UNL     1      -4.772   6.788  -0.757  1.00  0.00           H  
HETATM  115  H52 UNL     1      -2.895   3.773   0.619  1.00  0.00           H  
HETATM  116  H53 UNL     1      -1.527   4.967   2.378  1.00  0.00           H  
HETATM  117  H54 UNL     1       0.319   5.362  -0.033  1.00  0.00           H  
HETATM  118  H55 UNL     1       0.496   6.296   2.724  1.00  0.00           H  
HETATM  119  H56 UNL     1       0.546   4.470   3.752  1.00  0.00           H  
HETATM  120  H57 UNL     1       2.966   5.958   2.453  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.310   6.850   1.077  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.127   4.480  -0.079  1.00  0.00           H  
HETATM  123  H60 UNL     1       3.004   3.854   1.333  1.00  0.00           H  
HETATM  124  H61 UNL     1       4.481   4.238  -0.529  1.00  0.00           H  
HETATM  125  H62 UNL     1       4.914   5.270   0.904  1.00  0.00           H  
HETATM  126  H63 UNL     1       5.170   6.444  -1.196  1.00  0.00           H  
HETATM  127  H64 UNL     1       3.947   7.250  -0.196  1.00  0.00           H  
HETATM  128  H65 UNL     1       2.199   6.576  -1.606  1.00  0.00           H  
HETATM  129  H66 UNL     1       3.052   5.128  -2.235  1.00  0.00           H  
HETATM  130  H67 UNL     1       3.479   6.753  -2.816  1.00  0.00           H  
HETATM  131  H68 UNL     1      -2.210  -1.957   3.746  1.00  0.00           H  
HETATM  132  H69 UNL     1      -3.236  -1.164   2.555  1.00  0.00           H  
HETATM  133  H70 UNL     1      -4.249  -1.673   6.393  1.00  0.00           H  
HETATM  134  H71 UNL     1      -6.954  -1.971   2.585  1.00  0.00           H  
HETATM  135  H72 UNL     1      -7.499  -1.656   4.290  1.00  0.00           H  
HETATM  136  H73 UNL     1      -6.945   0.488   2.132  1.00  0.00           H  
HETATM  137  H74 UNL     1      -8.087   1.805   3.989  1.00  0.00           H  
HETATM  138  H75 UNL     1      -6.466   1.425   4.061  1.00  0.00           H  
HETATM  139  H76 UNL     1     -10.897   0.147   3.208  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4    4   69
CONECT    4    5   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   13   81
CONECT   13   14   82
CONECT   14   15   83   84
CONECT   15   16   16   85
CONECT   16   17   86
CONECT   17   18   87   88
CONECT   18   19   19   89
CONECT   19   20   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   52   95
CONECT   26   27   96   97
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37   42  110
CONECT   37   38   39  111
CONECT   38  112
CONECT   39   40  113  114
CONECT   40   41   41   42
CONECT   42   43  115
CONECT   43   44   44  116
CONECT   44   45  117
CONECT   45   46   47  118
CONECT   46  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51  128  129  130
CONECT   52   53  131  132
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  133
CONECT   57   58
CONECT   58   59  134  135
CONECT   59   60   61  136
CONECT   60  137  138
CONECT   61   62   62   63
CONECT   63  139
END

HMDB0283595
     RDKit          3D
PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139139  0  0  0  0  0  0  0  0999 V2000
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 58135  1  0
 59136  1  6
 60137  1  0
 60138  1  0
 63139  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propoxy](hydroxy)phosphoryl}oxy)propanoate	HMDB

Chemical Formula

C₄₈H₇₆NO₁₃P

Average Molecular Weight

906.104

Monoisotopic Molecular Weight

905.505428509

IUPAC Name

(2S)-2-amino-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)[C@@H](O)CC1=O

InChI Identifier

InChI=1S/C48H76NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-47(54)62-40(37-60-63(57,58)61-38-43(49)48(55)56)36-59-46(53)31-27-24-23-26-30-41-42(45(52)35-44(41)51)34-33-39(50)29-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-22,33-34,39-44,50-51H,3-4,6,8,11,14,17,20,23-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,34-33+/t39-,40+,41+,42+,43-,44-/m0/s1

InChI Key

XAOXYXKKRBYEGA-ZPFSGQQISA-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
Diacyl-glycerol-3-phosphoserine
Glycerophosphoserine
L-alpha-amino acid
Glycerophospholipid
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Phosphoethanolamine
Dialkyl phosphate
Fatty acid ester
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Cyclopentanol
Cyclic alcohol
Amino acid
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

All cells and tissues (HMDB: HMDB0283595)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0283595)

Golgi apparatus membrane (HMDB: HMDB0283595)
Cell membrane (HMDB: HMDB0283595)

Source

Endogenous

Endogenous (HMDB: HMDB0283595)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylserine biosynthesis (HMDB: HMDB0283595)

Role

Biological role

Nutrient (PMID: 15979148)

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	3.3	ALOGPS
logP	7.32	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.21 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	252.37 m³·mol⁻¹	ChemAxon
Polarizability	99.91 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]+	302.502	32859911
AllCCS	[M+H-H2O]+	302.666	32859911
AllCCS	[M+Na]+	302.256	32859911
AllCCS	[M+NH4]+	302.316	32859911
AllCCS	[M-H]-	297.673	32859911
AllCCS	[M+Na-2H]-	304.96	32859911
AllCCS	[M+HCOO]-	312.914	32859911
DeepCCS	[M+H]+	287.494	30932474
DeepCCS	[M-H]-	285.77	30932474
DeepCCS	[M-2H]-	319.801	30932474
DeepCCS	[M+Na]+	293.823	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-0a4i-0000000109-74afa1551c64b693b6b9	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-05fr-0001160916-a562b231db7869b003cb	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-00di-0001160911-8ed34ecac91be421177f	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-03vi-0000000999-578feb81156455044056	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-03vo-0900000999-9dbb752e55b59862bb1e	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-03vo-0900000999-9dbb752e55b59862bb1e	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOF	splash10-004l-0000000169-faa5ae3125ac3cc58590	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOF	splash10-004i-0000000029-d235da5cd5a8ef4f9422	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOF	splash10-0a4i-0090000331-da7d9a44a86bb1202828	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOF	splash10-0udi-0000000009-47dfacb6c9b7ffc494a3	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOF	splash10-0udi-0000000019-401453d15646ebdc6c81	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOF	splash10-0uxr-0107910053-444604e4881c57f02660	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

156986947

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 PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0283595)

MOL for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D MOL for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D SDF for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D-SDF for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PDB for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D PDB for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

SMILES for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

INCHI for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

Structure for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

3D Structure for HMDB0283595 (PS(PGD1/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra