Hmdb loader

Showing metabocard for PE(16:0/20:0) (HMDB0008932)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 01:45:21 UTC
Update Date2022-11-30 19:03:22 UTC
HMDB IDHMDB0008932
Secondary Accession Numbers
  • HMDB0005319
  • HMDB05319
  • HMDB08932
Metabolite Identification
Common NamePE(16:0/20:0)
DescriptionPE(16:0/20:0) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(16:0/20:0), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of arachidic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the arachidic acid moiety is derived from peanut oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
Data?1582752645
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0008932 (PE(16:0/20:0))


  Mrv1652303302020002D          

 52 51  0  0  1  0            999 V2000
   18.6572   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9821   -6.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3070   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   -6.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6318   -6.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4553   -7.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0074   -6.0445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6177   -5.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3972   -6.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6826   -5.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0328   -5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079   -6.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5699   -7.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -5.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8816   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1685   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8830   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -8.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
Download

3D MOL for HMDB0008932 (PE(16:0/20:0))

HMDB0008932
     RDKit          3D
PE(16:0/20:0)
133132  0  0  0  0  0  0  0  0999 V2000
  -13.7313   -1.4028   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0114   -1.0157    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6765   -0.1463    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9404    1.0755    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5435    2.0056    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7895    3.2077    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3995    3.2696    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    2.4336   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    1.0376    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8209    0.2358   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4344    0.3814   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    1.5654   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906    2.5495   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    1.9323    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.3686    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    0.7563    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    0.1917    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.2496   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.6232   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.0308    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.0465    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -0.7212   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -1.3622    0.7102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2796   -0.7519    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -0.7839   -0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.1136   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.6516   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.1927   -3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -0.9732   -3.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532   -0.2944   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -1.0863   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685   -0.8389   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308    0.4296   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8559    1.6390   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336    2.9556   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8444    3.2097   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209    2.5232   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3220    2.8988   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2902    2.5205    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0794    1.0323    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0640    0.7453    2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8576   -0.7340    3.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -2.8643    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -3.1665   -0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -4.8369   -1.0668 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0155   -5.3584   -1.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -5.1136   -2.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -5.6648    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -6.2535    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -7.0003    2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -6.1257    3.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5603   -0.7296   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8716   -1.2359    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7472   -2.4865   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6063   -0.3828   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5833   -1.8943    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0150   -0.7285    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5642    0.1832    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2215    0.7649   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7146    1.6966    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9602    1.4584    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5194    2.3466    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4337    3.8368    0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8703    3.9190    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1583    4.3701    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7799    3.2012    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5745    2.2585   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9895    2.9044   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6876    1.1367    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2973    0.6036    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9732   -0.8629   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5062    0.2192   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2574   -0.3344   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8549   -0.2740   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215    1.3377   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2590    2.1583   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0191    3.1953    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580    3.2660   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130    1.1373    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1783    2.7537    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    2.2064   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4167    0.5801   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -0.0048    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    1.5972    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.3822    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -0.5857   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    1.9219    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    1.8562   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -0.1591   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    1.4257   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -1.2733    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.3024    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.2590    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    0.8322   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -0.7044   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -2.0173   -2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.0629   -4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167    0.7208   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942   -0.1954   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -1.1275   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -2.1793   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5424   -1.0373   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527   -1.6576   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0008932 (PE(16:0/20:0))


  Mrv1652303302020002D          

 52 51  0  0  1  0            999 V2000
   18.6572   -6.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9821   -6.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3323   -6.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4553   -7.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0074   -6.0445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6177   -5.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7079   -6.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5699   -7.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7727   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2029   -6.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -6.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1658   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5961   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  1  0  0  0
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 20 21  1  0  0  0  0
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 30  5  1  0  0  0  0
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 32 33  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0008932

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

> <INCHI_KEY>
ZFCOGJGXPSVFIM-LDLOPFEMSA-N

> <FORMULA>
C41H82NO8P

> <MOLECULAR_WEIGHT>
748.0654

> <EXACT_MASS>
747.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.10730799183378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
12.229190019136755

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
209.4079

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0008932 (PE(16:0/20:0))

HMDB0008932
     RDKit          3D
PE(16:0/20:0)
133132  0  0  0  0  0  0  0  0999 V2000
  -13.7313   -1.4028   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0114   -1.0157    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6765   -0.1463    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9404    1.0755    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5435    2.0056    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7895    3.2077    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3995    3.2696    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    2.4336   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4640    1.0376    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8209    0.2358   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4344    0.3814   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628    1.5654   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2906    2.5495   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    1.9323    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.3686    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0387    0.1917    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.2496   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.6232   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.0308    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.0465    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -0.7212   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -1.3622    0.7102 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2796   -0.7519    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -0.7839   -0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4042    0.6516   -1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0640    0.7453    2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8576   -0.7340    3.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5691   -6.1257    3.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8716   -1.2359    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1501    0.6108   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451    0.2089   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3278   -7.8948    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -5.5789    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -6.6885    3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0008932 (PE(16:0/20:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      34.827 -11.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.567 -12.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.306 -11.283   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      36.087 -12.011   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.046 -12.011   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.583 -13.466   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      37.347 -11.283   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      36.620 -10.023   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      38.075 -12.543   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.608 -10.555   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      39.868 -11.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.128 -10.555   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      42.388 -11.283   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      34.664 -13.521   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       9.707 -12.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.041 -11.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.375 -12.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.708 -11.241   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.042 -12.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.376 -11.241   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.709 -12.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.043 -11.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.377 -12.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.710 -11.241   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.044 -12.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.378 -11.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.711 -12.011   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.045 -11.241   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.379 -12.011   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.712 -11.241   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.712  -9.701   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.909 -13.466   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.243 -14.236   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.577 -13.466   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.911 -14.236   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.244 -13.466   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.578 -14.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.912 -13.466   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.245 -14.236   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.579 -13.466   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.913 -14.236   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.246 -13.466   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.580 -14.236   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.914 -13.466   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.247 -14.236   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.581 -13.466   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.915 -14.236   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.248 -13.466   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.582 -14.236   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.916 -13.466   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.249 -14.236   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      31.249 -15.776   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   30                                                       
CONECT    6    2   51                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
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    6   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END
Download

3D PDB for HMDB0008932 (PE(16:0/20:0))

COMPND    HMDB0008932
HETATM    1  C1  UNL     1     -13.731  -1.403  -0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.011  -1.016   0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.676  -0.146   1.225  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.940   1.075   0.680  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.544   2.006   1.787  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.789   3.208   1.413  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.399   3.270   1.012  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.755   2.434  -0.007  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.464   1.038   0.459  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.821   0.236  -0.605  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.434   0.381  -0.947  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.663   1.565  -1.265  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.291   2.550  -0.229  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.431   1.932   0.873  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.148   1.369   0.268  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.282   0.756   1.330  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.039   0.192   0.680  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.231   1.250  -0.004  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.022   0.623  -0.645  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.128  -0.031   0.329  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.279  -0.046   1.574  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.021  -0.721  -0.118  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.910  -1.362   0.710  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.280  -0.752   0.640  1.00  0.00           C  
HETATM   25  O3  UNL     1       3.831  -0.784  -0.610  1.00  0.00           O  
HETATM   26  C23 UNL     1       3.412  -0.114  -1.715  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.404   0.652  -1.628  1.00  0.00           O  
HETATM   28  C24 UNL     1       4.039  -0.193  -3.063  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.305  -0.973  -3.092  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.353  -0.294  -2.176  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.584  -1.086  -2.251  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.768  -0.839  -1.474  1.00  0.00           C  
HETATM   33  C29 UNL     1       9.531   0.430  -1.481  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.856   1.639  -0.950  1.00  0.00           C  
HETATM   35  C31 UNL     1       9.534   2.956  -1.035  1.00  0.00           C  
HETATM   36  C32 UNL     1      10.844   3.210  -0.428  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.021   2.523  -0.992  1.00  0.00           C  
HETATM   38  C34 UNL     1      13.322   2.899  -0.275  1.00  0.00           C  
HETATM   39  C35 UNL     1      13.290   2.520   1.177  1.00  0.00           C  
HETATM   40  C36 UNL     1      13.079   1.032   1.361  1.00  0.00           C  
HETATM   41  C37 UNL     1      13.064   0.745   2.849  1.00  0.00           C  
HETATM   42  C38 UNL     1      12.858  -0.734   3.117  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.968  -2.864   0.479  1.00  0.00           C  
HETATM   44  O5  UNL     1       2.350  -3.167  -0.820  1.00  0.00           O  
HETATM   45  P1  UNL     1       2.407  -4.837  -1.067  1.00  0.00           P  
HETATM   46  O6  UNL     1       1.016  -5.358  -1.392  1.00  0.00           O  
HETATM   47  O7  UNL     1       3.356  -5.114  -2.447  1.00  0.00           O  
HETATM   48  O8  UNL     1       3.094  -5.665   0.214  1.00  0.00           O  
HETATM   49  C40 UNL     1       2.134  -6.254   1.038  1.00  0.00           C  
HETATM   50  C41 UNL     1       2.769  -7.000   2.188  1.00  0.00           C  
HETATM   51  N1  UNL     1       3.569  -6.126   3.019  1.00  0.00           N  
HETATM   52  H1  UNL     1     -13.560  -0.730  -1.521  1.00  0.00           H  
HETATM   53  H2  UNL     1     -12.872  -1.236   0.040  1.00  0.00           H  
HETATM   54  H3  UNL     1     -13.747  -2.487  -0.971  1.00  0.00           H  
HETATM   55  H4  UNL     1     -15.606  -0.383  -0.674  1.00  0.00           H  
HETATM   56  H5  UNL     1     -15.583  -1.894   0.376  1.00  0.00           H  
HETATM   57  H6  UNL     1     -14.015  -0.729   1.889  1.00  0.00           H  
HETATM   58  H7  UNL     1     -15.564   0.183   1.765  1.00  0.00           H  
HETATM   59  H8  UNL     1     -13.221   0.765  -0.031  1.00  0.00           H  
HETATM   60  H9  UNL     1     -14.715   1.697   0.080  1.00  0.00           H  
HETATM   61  H10 UNL     1     -12.960   1.458   2.585  1.00  0.00           H  
HETATM   62  H11 UNL     1     -14.519   2.347   2.270  1.00  0.00           H  
HETATM   63  H12 UNL     1     -13.434   3.837   0.669  1.00  0.00           H  
HETATM   64  H13 UNL     1     -12.870   3.919   2.339  1.00  0.00           H  
HETATM   65  H14 UNL     1     -11.158   4.370   0.725  1.00  0.00           H  
HETATM   66  H15 UNL     1     -10.780   3.201   1.997  1.00  0.00           H  
HETATM   67  H16 UNL     1     -11.575   2.259  -0.866  1.00  0.00           H  
HETATM   68  H17 UNL     1      -9.990   2.904  -0.601  1.00  0.00           H  
HETATM   69  H18 UNL     1      -9.688   1.137   1.343  1.00  0.00           H  
HETATM   70  H19 UNL     1     -11.297   0.604   0.993  1.00  0.00           H  
HETATM   71  H20 UNL     1      -9.973  -0.863  -0.269  1.00  0.00           H  
HETATM   72  H21 UNL     1     -10.506   0.219  -1.535  1.00  0.00           H  
HETATM   73  H22 UNL     1      -8.257  -0.334  -1.867  1.00  0.00           H  
HETATM   74  H23 UNL     1      -7.855  -0.274  -0.169  1.00  0.00           H  
HETATM   75  H24 UNL     1      -6.722   1.338  -1.860  1.00  0.00           H  
HETATM   76  H25 UNL     1      -8.259   2.158  -2.043  1.00  0.00           H  
HETATM   77  H26 UNL     1      -8.019   3.195   0.223  1.00  0.00           H  
HETATM   78  H27 UNL     1      -6.558   3.266  -0.742  1.00  0.00           H  
HETATM   79  H28 UNL     1      -6.913   1.137   1.427  1.00  0.00           H  
HETATM   80  H29 UNL     1      -6.178   2.754   1.567  1.00  0.00           H  
HETATM   81  H30 UNL     1      -4.657   2.206  -0.225  1.00  0.00           H  
HETATM   82  H31 UNL     1      -5.417   0.580  -0.493  1.00  0.00           H  
HETATM   83  H32 UNL     1      -4.833  -0.005   1.909  1.00  0.00           H  
HETATM   84  H33 UNL     1      -4.008   1.597   2.034  1.00  0.00           H  
HETATM   85  H34 UNL     1      -2.522  -0.382   1.450  1.00  0.00           H  
HETATM   86  H35 UNL     1      -3.401  -0.586  -0.064  1.00  0.00           H  
HETATM   87  H36 UNL     1      -1.851   1.922   0.826  1.00  0.00           H  
HETATM   88  H37 UNL     1      -2.805   1.856  -0.719  1.00  0.00           H  
HETATM   89  H38 UNL     1      -1.366  -0.159  -1.352  1.00  0.00           H  
HETATM   90  H39 UNL     1      -0.446   1.426  -1.177  1.00  0.00           H  
HETATM   91  H40 UNL     1       1.615  -1.273   1.811  1.00  0.00           H  
HETATM   92  H41 UNL     1       3.151   0.302   1.037  1.00  0.00           H  
HETATM   93  H42 UNL     1       3.956  -1.259   1.383  1.00  0.00           H  
HETATM   94  H43 UNL     1       4.231   0.832  -3.450  1.00  0.00           H  
HETATM   95  H44 UNL     1       3.284  -0.704  -3.731  1.00  0.00           H  
HETATM   96  H45 UNL     1       5.151  -2.017  -2.723  1.00  0.00           H  
HETATM   97  H46 UNL     1       5.705  -1.063  -4.109  1.00  0.00           H  
HETATM   98  H47 UNL     1       6.417   0.721  -2.644  1.00  0.00           H  
HETATM   99  H48 UNL     1       5.894  -0.195  -1.193  1.00  0.00           H  
HETATM  100  H49 UNL     1       7.893  -1.127  -3.360  1.00  0.00           H  
HETATM  101  H50 UNL     1       7.264  -2.179  -2.107  1.00  0.00           H  
HETATM  102  H51 UNL     1       8.542  -1.037  -0.361  1.00  0.00           H  
HETATM  103  H52 UNL     1       9.553  -1.658  -1.654  1.00  0.00           H  
HETATM  104  H53 UNL     1      10.150   0.611  -2.379  1.00  0.00           H  
HETATM  105  H54 UNL     1      10.345   0.209  -0.676  1.00  0.00           H  
HETATM  106  H55 UNL     1       8.686   1.502   0.199  1.00  0.00           H  
HETATM  107  H56 UNL     1       7.787   1.759  -1.276  1.00  0.00           H  
HETATM  108  H57 UNL     1       9.593   3.307  -2.120  1.00  0.00           H  
HETATM  109  H58 UNL     1       8.827   3.760  -0.595  1.00  0.00           H  
HETATM  110  H59 UNL     1      10.797   3.108   0.707  1.00  0.00           H  
HETATM  111  H60 UNL     1      11.024   4.337  -0.534  1.00  0.00           H  
HETATM  112  H61 UNL     1      11.978   1.452  -0.990  1.00  0.00           H  
HETATM  113  H62 UNL     1      12.166   2.940  -2.040  1.00  0.00           H  
HETATM  114  H63 UNL     1      13.491   3.972  -0.437  1.00  0.00           H  
HETATM  115  H64 UNL     1      14.175   2.354  -0.750  1.00  0.00           H  
HETATM  116  H65 UNL     1      14.305   2.754   1.585  1.00  0.00           H  
HETATM  117  H66 UNL     1      12.504   3.086   1.689  1.00  0.00           H  
HETATM  118  H67 UNL     1      12.062   0.743   0.988  1.00  0.00           H  
HETATM  119  H68 UNL     1      13.873   0.432   0.909  1.00  0.00           H  
HETATM  120  H69 UNL     1      12.224   1.298   3.346  1.00  0.00           H  
HETATM  121  H70 UNL     1      14.026   1.029   3.320  1.00  0.00           H  
HETATM  122  H71 UNL     1      13.337  -1.351   2.313  1.00  0.00           H  
HETATM  123  H72 UNL     1      13.382  -1.019   4.064  1.00  0.00           H  
HETATM  124  H73 UNL     1      11.806  -1.015   3.224  1.00  0.00           H  
HETATM  125  H74 UNL     1       0.967  -3.253   0.652  1.00  0.00           H  
HETATM  126  H75 UNL     1       2.739  -3.251   1.167  1.00  0.00           H  
HETATM  127  H76 UNL     1       3.398  -6.096  -2.664  1.00  0.00           H  
HETATM  128  H77 UNL     1       1.459  -6.923   0.501  1.00  0.00           H  
HETATM  129  H78 UNL     1       1.524  -5.432   1.477  1.00  0.00           H  
HETATM  130  H79 UNL     1       1.929  -7.376   2.819  1.00  0.00           H  
HETATM  131  H80 UNL     1       3.328  -7.895   1.866  1.00  0.00           H  
HETATM  132  H81 UNL     1       4.200  -5.579   2.396  1.00  0.00           H  
HETATM  133  H82 UNL     1       4.072  -6.689   3.728  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   43   91
CONECT   24   25   92   93
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   94   95
CONECT   29   30   96   97
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  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42  122  123  124
CONECT   43   44  125  126
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  127
CONECT   48   49
CONECT   49   50  128  129
CONECT   50   51  130  131
CONECT   51  132  133
END
Download

SMILES for HMDB0008932 (PE(16:0/20:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0008932 (PE(16:0/20:0))

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinic acidChEBI
1-Hexadecanoyl-2-eicosanoyl-sn-glycero-3-phosphoethanolamineChEBI
1-Palmitoyl-2-arachidoyl-sn-glycero-3-phosphoethanolamineChEBI
PE(36:0)ChEBI
Phosphatidylethanolamine(16:0/20:0)ChEBI
Phosphatidylethanolamine(36:0)ChEBI
(2-Aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinateGenerator
Phophatidylethanolamine(36:0)HMDB
1-Palmitoyl-2-arachidonyl-sn-glycero-3-phosphoethanolamineHMDB
Phophatidylethanolamine(16:0/20:0)HMDB
GPEtn(36:0)HMDB
GPEtn(16:0/20:0)HMDB
PE(16:0/20:0)Lipid Annotator
Chemical FormulaC41H82NO8P
Average Molecular Weight748.0654
Monoisotopic Molecular Weight747.577805117
IUPAC Name(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(icosanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1
InChI KeyZFCOGJGXPSVFIM-LDLOPFEMSA-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
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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
Water Solubility5.4e-05 g/LALOGPS
logP8.91ALOGPS
logP12.23ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity209.41 m³·mol⁻¹ChemAxon
Polarizability94.11 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
DarkChem[M+H]+280.6731661259
DarkChem[M-H]-269.6731661259
DeepCCS[M+H]+266.37330932474
DeepCCS[M-H]-264.01530932474
DeepCCS[M-2H]-296.930932474
DeepCCS[M+Na]+272.46630932474
AllCCS[M+H]+289.832859911
AllCCS[M+H-H2O]+289.632859911
AllCCS[M+NH4]+289.932859911
AllCCS[M+Na]+289.932859911
AllCCS[M-H]-277.232859911
AllCCS[M+Na-2H]-282.032859911
AllCCS[M+HCOO]-287.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE(16:0/20:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC4675.2Standard polar33892256
PE(16:0/20:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC4528.8Standard non polar33892256
PE(16:0/20:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC5311.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE(16:0/20:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C5209.8Semi standard non polar33892256
PE(16:0/20:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C4743.7Standard non polar33892256
PE(16:0/20:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C7265.5Standard polar33892256
PE(16:0/20:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C5258.3Semi standard non polar33892256
PE(16:0/20:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C4924.1Standard non polar33892256
PE(16:0/20:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C7001.3Standard polar33892256
PE(16:0/20:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C5225.6Semi standard non polar33892256
PE(16:0/20:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C4856.7Standard non polar33892256
PE(16:0/20:0),2TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C5890.6Standard polar33892256
PE(16:0/20:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C5585.8Semi standard non polar33892256
PE(16:0/20:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C4896.4Standard non polar33892256
PE(16:0/20:0),2TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C6566.7Standard polar33892256
PE(16:0/20:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C5559.3Semi standard non polar33892256
PE(16:0/20:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C4813.0Standard non polar33892256
PE(16:0/20:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C7187.9Standard polar33892256
PE(16:0/20:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C5558.1Semi standard non polar33892256
PE(16:0/20:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C5009.7Standard non polar33892256
PE(16:0/20:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C6835.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PE(16:0/20:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 10V, Negative-QTOFsplash10-0002-0011000900-9c2dfc58e07043346b912017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 20V, Negative-QTOFsplash10-0002-0011000900-9c2dfc58e07043346b912017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 40V, Negative-QTOFsplash10-0bta-0399410600-3e20efb1a79fd27e7ecb2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 10V, Positive-QTOFsplash10-0002-0000001900-4a7b6d9013d36f909f902017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 20V, Positive-QTOFsplash10-0a4j-0003419700-cea891efa4464a3273fb2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 40V, Positive-QTOFsplash10-0a4i-0003419300-7540ae55bc0161c16f682017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 10V, Positive-QTOFsplash10-00di-0000001900-50a418c4f44c815f62892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 20V, Positive-QTOFsplash10-00fr-0000001900-34619ad7f9118f8f30382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 40V, Positive-QTOFsplash10-004i-0100201900-e301490f80913b96997a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 10V, Positive-QTOFsplash10-0002-0000001900-bbbbfd5d071fd445575f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 20V, Positive-QTOFsplash10-0a4j-0003419700-15c31fc9a5d375ff82d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 40V, Positive-QTOFsplash10-0a4i-0003419300-e201d537cb760e8f81422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 10V, Negative-QTOFsplash10-0002-0011000900-bdc842ad36789130e6382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 20V, Negative-QTOFsplash10-0002-0011000900-bdc842ad36789130e6382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(16:0/20:0) 40V, Negative-QTOFsplash10-0bta-0399410600-08bc4f59acac111161dc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.059 +/- 0.033 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood0.700 +/- 0.361 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB026122
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9546969
PDB IDNot Available
ChEBI ID134078
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 ReferencesNot Available

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

Show all enzymes and transporters

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