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Showing metabocard for PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) (HMDB0284303)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 23:48:20 UTC
Update Date2022-11-30 20:04:27 UTC
HMDB IDHMDB0284303
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionPE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) is an oxidized phosphatidylethanolamine (PE). Oxidized phosphatidylethanolamines are glycerophospholipids in which a phosphorylethanolamine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylethanolamines 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, phosphatidylethanolamines 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. PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of one Resolvin D5 at the C-1 position and one chain of 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl 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 PEs can be synthesized via three different routes. In one route, the oxidized PE is synthetized de novo following the same mechanisms as for PEs 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 PE backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z))
  Mrv1652309142101482D          

 62 61  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9077   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1282    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8423    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5565    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2706    0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.2706   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9847    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6988    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5238    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2379    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9520    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6192   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3333   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8724   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5865   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1256   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5539   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3789   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0930   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8071   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6321   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3462   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0603   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
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3D MOL for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

HMDB0284303
     RDKit          3D
PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z))
137136  0  0  0  0  0  0  0  0999 V2000
    0.5104   -5.1178   -7.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -4.0391   -6.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -4.6413   -5.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.0017   -4.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -4.8122   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -6.2296   -3.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -6.4275   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -5.2225   -2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -5.7094   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -5.2449   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -4.2447    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -4.6379    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -4.2302    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -3.4782    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -2.0591    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.3147   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6080   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4753   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.5369   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.6562   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.5744   -4.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    2.4860   -3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    1.9527   -3.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    3.7297   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    4.2230   -2.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1853    4.9853   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    4.1350   -0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    2.9727    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    2.6232   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    1.8414    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    1.9327    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.6990    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996    0.7249    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.7778    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7538    4.1796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5477    0.5866    5.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    2.1098    4.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725    3.1923    4.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943    4.5877    4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    5.0413    4.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    4.4445    6.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757    5.2109    5.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    4.9155    5.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    3.6375    5.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    3.5821    4.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    2.2263    4.6829 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5596    2.5012    4.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.3071    3.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -0.0654    3.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.0559    4.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205   -0.7779    4.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487   -1.4440    4.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    5.0207   -3.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    5.0131   -2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    4.3721   -3.1262 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2054    2.7048   -2.9419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    4.4741   -4.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    4.1531   -2.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    3.2607   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.3529   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    1.4171   -0.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277   -5.4865   -7.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -5.9170   -6.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -4.6599   -7.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -3.3714   -7.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -3.4070   -5.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -4.8114   -5.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -5.4818   -3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -4.0895   -2.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -4.5511   -4.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -7.1053   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -7.3590   -2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -4.3092   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -5.1893   -3.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -6.4597   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -5.8085    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -3.5774    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -3.4962   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -5.1774    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237   -4.5092    1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -3.7838   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z))
  Mrv1652309142101482D          

 62 61  0  0  1  0            999 V2000
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0284303

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-40-49(54)60-47(44-59-61(55,56)58-42-41-50)43-57-48(53)39-34-28-32-38-46(52)37-31-26-23-21-22-25-30-36-45(51)35-29-6-4-2/h5-7,9-10,12-13,15-16,18-19,22-23,25-26,29-32,36-38,45-47,51-52H,3-4,8,11,14,17,20-21,24,27-28,33-35,39-44,50H2,1-2H3,(H,55,56)/b7-5-,10-9-,13-12-,16-15-,19-18-,25-22-,26-23-,29-6-,36-30+,37-31+,38-32-/t45-,46-,47-/m1/s1

> <INCHI_KEY>
ILUZPWRFWDIFDX-OGEJDVBLSA-N

> <FORMULA>
C49H76NO10P

> <MOLECULAR_WEIGHT>
870.118

> <EXACT_MASS>
869.520684649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.94182785077544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.29

> <JCHEM_LOGP>
9.49888642635023

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.01215661814339

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690157389570259

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336363872

> <JCHEM_POLAR_SURFACE_AREA>
174.83999999999997

> <JCHEM_REFRACTIVITY>
261.3755000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

HMDB0284303
     RDKit          3D
PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z))
137136  0  0  0  0  0  0  0  0999 V2000
    0.5104   -5.1178   -7.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -4.0391   -6.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -4.6413   -5.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.0017   -4.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -4.8122   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -6.2296   -3.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -6.4275   -2.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -5.2225   -2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -5.7094   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -5.2449   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -4.2447    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -4.6379    1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -4.2302    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -3.4782    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -2.0591    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.3147   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435   -1.6080   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -0.4753   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.5369   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.6562   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    1.5744   -4.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    2.4860   -3.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    1.9527   -3.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    3.7297   -3.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    4.2230   -2.3512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1853    4.9853   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    4.1350   -0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    2.9727    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    2.6232   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    1.8414    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    1.9327    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    0.6990    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996    0.7249    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188    0.7778    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5596    2.5012    4.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1686    4.1531   -2.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    3.2607   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.3529   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    1.4171   -0.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3031   -4.6599   -7.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8288   -3.4070   -5.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -16.628  -0.775   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.373   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -30.372  -0.775   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -34.578   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -35.911   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -37.244   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.089  -1.433   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.422  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.755  -1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.295  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.628  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.961  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -24.501  -1.433   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.834  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -27.167  -1.433   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -28.707  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -30.040  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -31.373  -1.433   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -32.913  -1.433   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -34.246  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -35.579  -1.433   0.000  0.00  0.00           C+0
CONECT    1   15    6                                                       
CONECT    2    8    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    9   10    8                                             
CONECT    8    2    7                                                       
CONECT    9    7                                                            
CONECT   10    7   40                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   10   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   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   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END
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3D PDB for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0284303
HETATM    1  C1  UNL     1       0.510  -5.118  -7.411  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.088  -4.039  -6.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.964  -4.641  -5.521  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.709  -5.002  -4.261  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.635  -4.812  -3.600  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.156  -6.230  -3.238  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.394  -6.427  -2.855  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.356  -5.223  -2.733  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.153  -5.709  -1.477  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.057  -5.245  -0.270  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.306  -4.245   0.291  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.352  -4.638   1.360  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.056  -4.230   1.291  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.736  -3.478   0.020  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.555  -2.059   0.325  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.385  -1.315  -0.111  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.544  -1.608  -1.035  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.600  -0.475  -2.138  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.827  -0.537  -2.863  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.409   0.656  -3.495  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.590   1.574  -4.380  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.777   2.486  -3.670  1.00  0.00           C  
HETATM   23  O1  UNL     1      -0.517   1.953  -3.443  1.00  0.00           O  
HETATM   24  O2  UNL     1      -1.823   3.730  -3.125  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.747   4.223  -2.351  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.185   4.985  -1.205  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.069   4.135  -0.450  1.00  0.00           O  
HETATM   28  C25 UNL     1      -1.897   2.973   0.089  1.00  0.00           C  
HETATM   29  O4  UNL     1      -0.510   2.623  -0.187  1.00  0.00           O  
HETATM   30  C26 UNL     1      -2.424   1.841   0.812  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.949   1.933   0.965  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.421   0.699   1.707  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.900   0.725   1.823  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.519   0.778   2.971  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.609   0.754   4.180  1.00  0.00           C  
HETATM   36  O5  UNL     1      -6.548   0.587   5.310  1.00  0.00           O  
HETATM   37  C32 UNL     1      -5.112   2.110   4.239  1.00  0.00           C  
HETATM   38  C33 UNL     1      -4.673   3.192   4.324  1.00  0.00           C  
HETATM   39  C34 UNL     1      -4.294   4.588   4.258  1.00  0.00           C  
HETATM   40  C35 UNL     1      -3.429   5.041   4.957  1.00  0.00           C  
HETATM   41  C36 UNL     1      -2.576   4.445   6.032  1.00  0.00           C  
HETATM   42  C37 UNL     1      -1.376   5.211   5.901  1.00  0.00           C  
HETATM   43  C38 UNL     1      -0.190   4.916   5.623  1.00  0.00           C  
HETATM   44  C39 UNL     1       0.377   3.637   5.350  1.00  0.00           C  
HETATM   45  C40 UNL     1       1.635   3.582   4.882  1.00  0.00           C  
HETATM   46  C41 UNL     1       2.219   2.226   4.683  1.00  0.00           C  
HETATM   47  O6  UNL     1       3.560   2.501   4.256  1.00  0.00           O  
HETATM   48  C42 UNL     1       1.541   1.307   3.778  1.00  0.00           C  
HETATM   49  C43 UNL     1       2.070  -0.065   3.656  1.00  0.00           C  
HETATM   50  C44 UNL     1       1.275  -1.056   4.118  1.00  0.00           C  
HETATM   51  C45 UNL     1       0.020  -0.778   4.735  1.00  0.00           C  
HETATM   52  C46 UNL     1      -1.149  -1.444   4.118  1.00  0.00           C  
HETATM   53  C47 UNL     1       0.260   5.021  -3.197  1.00  0.00           C  
HETATM   54  O7  UNL     1       1.434   5.013  -2.277  1.00  0.00           O  
HETATM   55  P1  UNL     1       2.649   4.372  -3.126  1.00  0.00           P  
HETATM   56  O8  UNL     1       2.205   2.705  -2.942  1.00  0.00           O  
HETATM   57  O9  UNL     1       2.497   4.474  -4.833  1.00  0.00           O  
HETATM   58  O10 UNL     1       4.169   4.153  -2.706  1.00  0.00           O  
HETATM   59  C48 UNL     1       4.276   3.261  -1.639  1.00  0.00           C  
HETATM   60  C49 UNL     1       5.482   2.353  -1.850  1.00  0.00           C  
HETATM   61  N1  UNL     1       5.503   1.417  -0.765  1.00  0.00           N  
HETATM   62  H1  UNL     1      -0.328  -5.487  -7.949  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.947  -5.917  -6.710  1.00  0.00           H  
HETATM   64  H3  UNL     1       1.303  -4.660  -7.983  1.00  0.00           H  
HETATM   65  H4  UNL     1      -0.566  -3.371  -7.141  1.00  0.00           H  
HETATM   66  H5  UNL     1       0.829  -3.407  -5.996  1.00  0.00           H  
HETATM   67  H6  UNL     1      -1.999  -4.811  -5.838  1.00  0.00           H  
HETATM   68  H7  UNL     1      -1.499  -5.482  -3.735  1.00  0.00           H  
HETATM   69  H8  UNL     1       0.790  -4.090  -2.901  1.00  0.00           H  
HETATM   70  H9  UNL     1       1.421  -4.551  -4.446  1.00  0.00           H  
HETATM   71  H10 UNL     1       0.552  -7.105  -3.248  1.00  0.00           H  
HETATM   72  H11 UNL     1       2.782  -7.359  -2.567  1.00  0.00           H  
HETATM   73  H12 UNL     1       2.849  -4.309  -2.603  1.00  0.00           H  
HETATM   74  H13 UNL     1       4.000  -5.189  -3.641  1.00  0.00           H  
HETATM   75  H14 UNL     1       4.867  -6.460  -1.717  1.00  0.00           H  
HETATM   76  H15 UNL     1       4.792  -5.809   0.455  1.00  0.00           H  
HETATM   77  H16 UNL     1       4.127  -3.577   0.883  1.00  0.00           H  
HETATM   78  H17 UNL     1       2.974  -3.496  -0.395  1.00  0.00           H  
HETATM   79  H18 UNL     1       2.634  -5.177   2.228  1.00  0.00           H  
HETATM   80  H19 UNL     1       0.324  -4.509   1.977  1.00  0.00           H  
HETATM   81  H20 UNL     1       1.167  -3.784  -0.863  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.389  -3.801  -0.163  1.00  0.00           H  
HETATM   83  H22 UNL     1       1.268  -1.602   1.039  1.00  0.00           H  
HETATM   84  H23 UNL     1      -0.354  -0.226   0.189  1.00  0.00           H  
HETATM   85  H24 UNL     1      -2.478  -1.755  -0.586  1.00  0.00           H  
HETATM   86  H25 UNL     1      -1.265  -2.556  -1.587  1.00  0.00           H  
HETATM   87  H26 UNL     1      -0.740  -0.868  -2.837  1.00  0.00           H  
HETATM   88  H27 UNL     1      -1.275   0.471  -1.672  1.00  0.00           H  
HETATM   89  H28 UNL     1      -3.586  -1.071  -2.202  1.00  0.00           H  
HETATM   90  H29 UNL     1      -2.747  -1.313  -3.710  1.00  0.00           H  
HETATM   91  H30 UNL     1      -3.902   1.326  -2.687  1.00  0.00           H  
HETATM   92  H31 UNL     1      -4.292   0.320  -4.105  1.00  0.00           H  
HETATM   93  H32 UNL     1      -1.800   0.818  -4.869  1.00  0.00           H  
HETATM   94  H33 UNL     1      -3.177   1.857  -5.228  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.071   3.381  -2.055  1.00  0.00           H  
HETATM   96  H35 UNL     1      -1.803   5.885  -1.483  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.429   5.298  -0.448  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.332   0.924   0.100  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.929   1.595   1.729  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.405   1.922  -0.026  1.00  0.00           H  
HETATM  101  H40 UNL     1      -4.216   2.857   1.485  1.00  0.00           H  
HETATM  102  H41 UNL     1      -3.828   0.493   2.585  1.00  0.00           H  
HETATM  103  H42 UNL     1      -4.160  -0.203   1.015  1.00  0.00           H  
HETATM  104  H43 UNL     1      -6.442   0.741   0.921  1.00  0.00           H  
HETATM  105  H44 UNL     1      -7.580   0.852   3.050  1.00  0.00           H  
HETATM  106  H45 UNL     1      -4.941  -0.015   4.180  1.00  0.00           H  
HETATM  107  H46 UNL     1      -6.170   0.210   6.094  1.00  0.00           H  
HETATM  108  H47 UNL     1      -3.731   1.609   4.413  1.00  0.00           H  
HETATM  109  H48 UNL     1      -5.517   3.514   3.121  1.00  0.00           H  
HETATM  110  H49 UNL     1      -4.673   5.202   3.399  1.00  0.00           H  
HETATM  111  H50 UNL     1      -3.154   6.157   4.660  1.00  0.00           H  
HETATM  112  H51 UNL     1      -2.367   3.415   5.423  1.00  0.00           H  
HETATM  113  H52 UNL     1      -3.067   4.083   6.910  1.00  0.00           H  
HETATM  114  H53 UNL     1      -1.558   6.295   6.078  1.00  0.00           H  
HETATM  115  H54 UNL     1       0.581   5.808   5.611  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.051   2.688   5.742  1.00  0.00           H  
HETATM  117  H56 UNL     1       2.078   4.486   4.428  1.00  0.00           H  
HETATM  118  H57 UNL     1       2.412   1.758   5.758  1.00  0.00           H  
HETATM  119  H58 UNL     1       3.502   3.281   3.582  1.00  0.00           H  
HETATM  120  H59 UNL     1       1.938   1.773   2.725  1.00  0.00           H  
HETATM  121  H60 UNL     1       0.486   1.456   3.590  1.00  0.00           H  
HETATM  122  H61 UNL     1       3.020  -0.292   3.151  1.00  0.00           H  
HETATM  123  H62 UNL     1       1.636  -2.087   4.031  1.00  0.00           H  
HETATM  124  H63 UNL     1       0.109  -1.272   5.813  1.00  0.00           H  
HETATM  125  H64 UNL     1      -0.187   0.252   5.021  1.00  0.00           H  
HETATM  126  H65 UNL     1      -1.579  -2.279   4.779  1.00  0.00           H  
HETATM  127  H66 UNL     1      -2.012  -0.788   3.969  1.00  0.00           H  
HETATM  128  H67 UNL     1      -0.985  -1.970   3.150  1.00  0.00           H  
HETATM  129  H68 UNL     1      -0.025   6.105  -3.055  1.00  0.00           H  
HETATM  130  H69 UNL     1       0.440   4.799  -4.190  1.00  0.00           H  
HETATM  131  H70 UNL     1       2.499   3.514  -5.236  1.00  0.00           H  
HETATM  132  H71 UNL     1       3.376   2.880  -1.268  1.00  0.00           H  
HETATM  133  H72 UNL     1       4.699   4.017  -0.811  1.00  0.00           H  
HETATM  134  H73 UNL     1       5.121   1.758  -2.789  1.00  0.00           H  
HETATM  135  H74 UNL     1       6.316   2.889  -2.128  1.00  0.00           H  
HETATM  136  H75 UNL     1       4.794   0.614  -0.984  1.00  0.00           H  
HETATM  137  H76 UNL     1       5.223   1.825   0.135  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   81   82
CONECT   15   16   16   83
CONECT   16   17   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   53   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   34  104
CONECT   34   35  105
CONECT   35   36   37  106
CONECT   36  107
CONECT   37   38   38  108
CONECT   38   39  109
CONECT   39   40   40  110
CONECT   40   41  111
CONECT   41   42  112  113
CONECT   42   43   43  114
CONECT   43   44  115
CONECT   44   45   45  116
CONECT   45   46  117
CONECT   46   47   48  118
CONECT   47  119
CONECT   48   49  120  121
CONECT   49   50   50  122
CONECT   50   51  123
CONECT   51   52  124  125
CONECT   52  126  127  128
CONECT   53   54  129  130
CONECT   54   55
CONECT   55   56   56   57   58
CONECT   57  131
CONECT   58   59
CONECT   59   60  132  133
CONECT   60   61  134  135
CONECT   61  136  137
END
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SMILES for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

[H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0284303 (PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C49H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-40-49(54)60-47(44-59-61(55,56)58-42-41-50)43-57-48(53)39-34-28-32-38-46(52)37-31-26-23-21-22-25-30-36-45(51)35-29-6-4-2/h5-7,9-10,12-13,15-16,18-19,22-23,25-26,29-32,36-38,45-47,51-52H,3-4,8,11,14,17,20-21,24,27-28,33-35,39-44,50H2,1-2H3,(H,55,56)/b7-5-,10-9-,13-12-,16-15-,19-18-,25-22-,26-23-,29-6-,36-30+,37-31+,38-32-/t45-,46-,47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Aminoethoxy)[(2R)-3-{[(5Z,7S,8E,10Z,13Z,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy]phosphinateHMDB
Chemical FormulaC49H76NO10P
Average Molecular Weight870.118
Monoisotopic Molecular Weight869.520684649
IUPAC Name(2-aminoethoxy)[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C49H76NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-40-49(54)60-47(44-59-61(55,56)58-42-41-50)43-57-48(53)39-34-28-32-38-46(52)37-31-26-23-21-22-25-30-36-45(51)35-29-6-4-2/h5-7,9-10,12-13,15-16,18-19,22-23,25-26,29-32,36-38,45-47,51-52H,3-4,8,11,14,17,20-21,24,27-28,33-35,39-44,50H2,1-2H3,(H,55,56)/b7-5-,10-9-,13-12-,16-15-,19-18-,25-22-,26-23-,29-6-,36-30+,37-31+,38-32-/t45-,46-,47-/m1/s1
InChI KeyILUZPWRFWDIFDX-OGEJDVBLSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Amino acid or derivatives
  • 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 acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.29ALOGPS
logP9.5ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area174.84 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity261.38 m³·mol⁻¹ChemAxon
Polarizability98.94 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+300.76632859911
AllCCS[M+H-H2O]+300.74532859911
AllCCS[M+Na]+300.74632859911
AllCCS[M+NH4]+300.75532859911
AllCCS[M-H]-309.78432859911
AllCCS[M+Na-2H]-316.99832859911
AllCCS[M+HCOO]-324.87632859911
DeepCCS[M+H]+278.42730932474
DeepCCS[M-H]-276.05430932474
DeepCCS[M-2H]-309.62130932474
DeepCCS[M+Na]+284.33930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 1.75 minutes32390414
Predicted by Siyang on May 30, 202230.6554 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5442.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid252.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid312.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid269.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid689.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1579.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid828.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)303.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3194.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1262.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2445.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1193.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid735.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate305.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA334.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-00di-0000000190-66fad1689195a9f444872021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-00b9-0001160970-c5230630259280249ed42021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-004i-0001160930-642aaec3a99c851439132021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0006-0000000190-f3e2d835fd5278a47ef92021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0006-0000000190-056c6bba5cfec17a0b702021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0002-0100110190-ae07752d6f0ed26dec6c2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-014i-0003000090-da9dd0e3a8e463c4bb882021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-014i-0003000090-da9dd0e3a8e463c4bb882021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/22:5(7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-0ar0-0109030030-aac932c93775b9dec1032021-10-19Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156987655
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 43 proteins in total.

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Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
6. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
7. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Group IID secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:
PLA2G2D
Uniprot ID:
Q9UNK4
Molecular weight:
16546.1
Enzyme Details
10. 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

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters