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Showing metabocard for PE(20:0/18:0) (HMDB0009222)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 01:50:15 UTC
Update Date2022-11-30 19:03:30 UTC
HMDB IDHMDB0009222
Secondary Accession Numbers
  • HMDB0005336
  • HMDB05336
  • HMDB09222
Metabolite Identification
Common NamePE(20:0/18:0)
DescriptionPE(20:0/18:0) 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(20:0/18:0), in particular, consists of one chain of arachidic acid at the C-1 position and one chain of stearic acid at the C-2 position. The arachidic acid moiety is derived from peanut oil, while the stearic acid moiety is derived from animal fats, coco butter and sesame 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?1582752676
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009222 (PE(20:0/18:0))


  Mrv0541 02231223202D          

 54 53  0  0  1  0            999 V2000
   18.6375   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9625   -5.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2873   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3127   -5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6122   -5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4356   -5.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9878   -4.6203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3776   -5.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6629   -4.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3380   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6883   -4.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5502   -5.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6108   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3254   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0398   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7543   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4688   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1832   -5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8977   -4.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8977   -3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2909   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0054   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1488   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5778   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2922   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0067   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7212   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7212   -7.0271    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 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009222 (PE(20:0/18:0))

HMDB0009222
     RDKit          3D
PE(20:0/18:0)
139138  0  0  0  0  0  0  0  0999 V2000
   -6.9350   -2.9581    3.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -1.7311    3.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229   -1.7548    4.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   -0.5806    5.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    0.7482    5.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    1.0854    4.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    1.0682    5.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -0.2096    5.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.0956    6.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.4090    5.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.5271    5.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.7841    6.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -1.8204    4.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.3936    3.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -2.4765    2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.7207    2.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -3.8155    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -4.0906    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.9255   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -2.4605   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.9559   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -1.4098   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.8745   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.2467   -3.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8881    0.6942   -4.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.3774   -5.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    0.0389   -7.4788 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2057    1.3024   -7.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.2286   -7.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.3050   -8.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.4510   -9.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -2.6275  -10.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -2.7237  -11.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.3349   -2.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    1.6614   -1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.8545   -2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    2.7711   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    2.7570    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.9174   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    2.8593    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    3.1108    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    2.1414   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.7067    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -0.2812   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.3264   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    0.8207   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    1.3187   -2.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    2.5055   -3.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    2.9419   -4.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8110    4.0992   -5.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    5.3799   -4.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347    6.0457   -4.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    5.3286   -3.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6282   -2.6159    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8947   -3.5076    2.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167   -3.6682    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -0.8048    3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797   -1.8943    4.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -1.8542    4.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -2.6764    5.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816   -0.7536    6.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181   -0.6009    6.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627    0.8869    4.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    1.5212    6.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545    2.1439    4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528    0.4739    3.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    1.6125    4.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    1.7670    5.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456   -0.7520    6.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -0.9036    4.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.0541    6.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    0.6076    7.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.4671    4.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -0.2113    4.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.9650    4.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    1.2192    6.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.5756    6.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -1.1826    6.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -2.7249    5.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.0812    4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -1.3294    4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -0.4085    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -2.2666    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -3.4486    3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -1.7957    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -3.0590    3.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -4.7388    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -3.5645    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -4.5102    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -4.9273   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -3.2717   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.0793    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -1.7040   -3.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.5562   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -0.2386   -3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    1.2083   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.4219   -5.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.6334   -8.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.5056  -10.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -1.6196   -9.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -2.3946  -10.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53139  1  0
M  END
Download

3D SDF for HMDB0009222 (PE(20:0/18:0))


  Mrv0541 02231223202D          

 54 53  0  0  1  0            999 V2000
   18.6375   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9625   -5.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2873   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3127   -5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6122   -5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4356   -5.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9878   -4.6203    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   -3.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6629   -4.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3380   -4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6883   -4.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1819   -4.5975    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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 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 37 36  1  0  0  0  0
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 48 47  1  0  0  0  0
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 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
  6 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009222

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1

> <INCHI_KEY>
BTLAVGLEJZTZIF-VQJSHJPSSA-N

> <FORMULA>
C43H86NO8P

> <MOLECULAR_WEIGHT>
776.1186

> <EXACT_MASS>
775.609105245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
98.46555833114914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.20

> <JCHEM_LOGP>
13.118327349136752

> <ALOGPS_LOGS>
-7.24

> <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>
218.60990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(icosanoyloxy)-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009222 (PE(20:0/18:0))

HMDB0009222
     RDKit          3D
PE(20:0/18:0)
139138  0  0  0  0  0  0  0  0999 V2000
   -6.9350   -2.9581    3.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1108   -1.7311    3.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229   -1.7548    4.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   -0.5806    5.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    0.7482    5.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    1.0854    4.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    1.0682    5.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -0.2096    5.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.0956    6.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.4090    5.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.5271    5.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.7841    6.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -1.8204    4.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.3936    3.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -2.4765    2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.7207    2.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -3.8155    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -4.0906    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -2.9255   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -2.4605   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -2.9559   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -1.4098   -1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.8745   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.2467   -3.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8881    0.6942   -4.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.3774   -5.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    0.0389   -7.4788 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2057    1.3024   -7.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0009222 (PE(20:0/18:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      34.790  -8.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.530  -9.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.270  -8.625   0.000  0.00  0.00           C+0
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HETATM   52  C   UNK     0      29.879 -10.807   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.213 -11.577   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.213 -13.117   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   34                                                       
CONECT    6    2   53                                                       
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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
CONECT   36   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54    6                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0009222 (PE(20:0/18:0))

COMPND    HMDB0009222
HETATM    1  C1  UNL     1      -6.935  -2.958   3.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.111  -1.731   3.891  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.023  -1.755   4.955  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.103  -0.581   5.891  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.963   0.748   5.260  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.771   1.085   4.477  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.423   1.068   5.069  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.865  -0.210   5.551  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.462  -0.096   6.135  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.513   0.409   5.088  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.902   0.527   5.613  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.468  -0.784   6.093  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.512  -1.820   4.990  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.368  -1.394   3.837  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.349  -2.477   2.778  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.954  -2.721   2.255  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.993  -3.816   1.199  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.391  -4.091   0.666  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.043  -2.926  -0.004  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.318  -2.460  -1.210  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.750  -2.956  -1.632  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.859  -1.410  -1.923  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.293  -0.874  -3.106  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.166   0.247  -3.613  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.888   0.694  -4.998  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.861  -0.377  -5.894  1.00  0.00           O  
HETATM   27  P1  UNL     1      -0.566   0.039  -7.479  1.00  0.00           P  
HETATM   28  O4  UNL     1      -1.206   1.302  -7.938  1.00  0.00           O  
HETATM   29  O5  UNL     1       1.117   0.229  -7.691  1.00  0.00           O  
HETATM   30  O6  UNL     1      -1.053  -1.305  -8.428  1.00  0.00           O  
HETATM   31  C24 UNL     1      -0.118  -1.451  -9.434  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.441  -2.627 -10.339  1.00  0.00           C  
HETATM   33  N1  UNL     1       0.579  -2.724 -11.371  1.00  0.00           N  
HETATM   34  O7  UNL     1      -1.203   1.335  -2.717  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.321   1.661  -1.981  1.00  0.00           C  
HETATM   36  O8  UNL     1      -3.320   0.855  -2.194  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.484   2.771  -1.032  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.601   2.757   0.162  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.123   2.917  -0.135  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.686   2.859   1.135  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.130   3.111   0.894  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.735   2.141  -0.072  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.652   0.707   0.339  1.00  0.00           C  
HETATM   44  C34 UNL     1       3.243  -0.281  -0.579  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.678  -0.326  -0.854  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.401   0.821  -1.436  1.00  0.00           C  
HETATM   47  C37 UNL     1       4.884   1.319  -2.764  1.00  0.00           C  
HETATM   48  C38 UNL     1       5.710   2.506  -3.253  1.00  0.00           C  
HETATM   49  C39 UNL     1       5.128   2.942  -4.563  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.811   4.099  -5.186  1.00  0.00           C  
HETATM   51  C41 UNL     1       5.826   5.380  -4.455  1.00  0.00           C  
HETATM   52  C42 UNL     1       4.535   6.046  -4.174  1.00  0.00           C  
HETATM   53  C43 UNL     1       3.529   5.329  -3.361  1.00  0.00           C  
HETATM   54  H1  UNL     1      -6.628  -2.616   2.002  1.00  0.00           H  
HETATM   55  H2  UNL     1      -7.895  -3.508   2.852  1.00  0.00           H  
HETATM   56  H3  UNL     1      -6.217  -3.668   3.451  1.00  0.00           H  
HETATM   57  H4  UNL     1      -7.092  -0.805   3.318  1.00  0.00           H  
HETATM   58  H5  UNL     1      -8.080  -1.894   4.421  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.018  -1.854   4.485  1.00  0.00           H  
HETATM   60  H7  UNL     1      -6.181  -2.676   5.553  1.00  0.00           H  
HETATM   61  H8  UNL     1      -5.582  -0.754   6.824  1.00  0.00           H  
HETATM   62  H9  UNL     1      -7.218  -0.601   6.239  1.00  0.00           H  
HETATM   63  H10 UNL     1      -6.863   0.887   4.591  1.00  0.00           H  
HETATM   64  H11 UNL     1      -6.136   1.521   6.065  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.954   2.144   4.070  1.00  0.00           H  
HETATM   66  H13 UNL     1      -4.753   0.474   3.522  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.706   1.613   4.378  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.460   1.767   5.972  1.00  0.00           H  
HETATM   69  H16 UNL     1      -3.446  -0.752   6.296  1.00  0.00           H  
HETATM   70  H17 UNL     1      -2.823  -0.904   4.651  1.00  0.00           H  
HETATM   71  H18 UNL     1      -1.118  -1.054   6.549  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.514   0.608   7.004  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.808   1.467   4.854  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.608  -0.211   4.202  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.560   0.965   4.851  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.875   1.219   6.479  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.486  -0.576   6.481  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.877  -1.183   6.914  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.978  -2.725   5.435  1.00  0.00           H  
HETATM   80  H27 UNL     1       0.485  -2.081   4.734  1.00  0.00           H  
HETATM   81  H28 UNL     1       3.435  -1.329   4.193  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.129  -0.408   3.437  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.061  -2.267   1.957  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.718  -3.449   3.222  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.644  -1.796   1.734  1.00  0.00           H  
HETATM   86  H33 UNL     1       0.244  -3.059   3.018  1.00  0.00           H  
HETATM   87  H34 UNL     1       1.349  -4.739   1.700  1.00  0.00           H  
HETATM   88  H35 UNL     1       1.713  -3.564   0.397  1.00  0.00           H  
HETATM   89  H36 UNL     1      -1.001  -4.510   1.489  1.00  0.00           H  
HETATM   90  H37 UNL     1      -0.270  -4.927  -0.067  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.052  -3.272  -0.337  1.00  0.00           H  
HETATM   92  H39 UNL     1      -1.242  -2.079   0.687  1.00  0.00           H  
HETATM   93  H40 UNL     1      -0.294  -1.704  -3.855  1.00  0.00           H  
HETATM   94  H41 UNL     1       0.745  -0.556  -2.962  1.00  0.00           H  
HETATM   95  H42 UNL     1      -2.205  -0.239  -3.650  1.00  0.00           H  
HETATM   96  H43 UNL     1       0.088   1.208  -5.084  1.00  0.00           H  
HETATM   97  H44 UNL     1      -1.668   1.422  -5.308  1.00  0.00           H  
HETATM   98  H45 UNL     1       1.249   0.633  -8.585  1.00  0.00           H  
HETATM   99  H46 UNL     1      -0.085  -0.506 -10.008  1.00  0.00           H  
HETATM  100  H47 UNL     1       0.920  -1.620  -9.059  1.00  0.00           H  
HETATM  101  H48 UNL     1      -1.391  -2.395 -10.852  1.00  0.00           H  
HETATM  102  H49 UNL     1      -0.435  -3.579  -9.789  1.00  0.00           H  
HETATM  103  H50 UNL     1       1.510  -3.007 -10.986  1.00  0.00           H  
HETATM  104  H51 UNL     1       0.718  -1.772 -11.789  1.00  0.00           H  
HETATM  105  H52 UNL     1      -3.545   2.710  -0.634  1.00  0.00           H  
HETATM  106  H53 UNL     1      -2.480   3.768  -1.555  1.00  0.00           H  
HETATM  107  H54 UNL     1      -1.933   3.528   0.906  1.00  0.00           H  
HETATM  108  H55 UNL     1      -1.719   1.784   0.700  1.00  0.00           H  
HETATM  109  H56 UNL     1       0.039   3.919  -0.582  1.00  0.00           H  
HETATM  110  H57 UNL     1       0.190   2.129  -0.825  1.00  0.00           H  
HETATM  111  H58 UNL     1       0.270   3.537   1.918  1.00  0.00           H  
HETATM  112  H59 UNL     1       0.610   1.839   1.615  1.00  0.00           H  
HETATM  113  H60 UNL     1       2.329   4.170   0.614  1.00  0.00           H  
HETATM  114  H61 UNL     1       2.639   3.013   1.901  1.00  0.00           H  
HETATM  115  H62 UNL     1       2.176   2.237  -1.062  1.00  0.00           H  
HETATM  116  H63 UNL     1       3.764   2.406  -0.340  1.00  0.00           H  
HETATM  117  H64 UNL     1       1.566   0.423   0.542  1.00  0.00           H  
HETATM  118  H65 UNL     1       3.095   0.665   1.373  1.00  0.00           H  
HETATM  119  H66 UNL     1       2.935  -1.311  -0.213  1.00  0.00           H  
HETATM  120  H67 UNL     1       2.628  -0.211  -1.542  1.00  0.00           H  
HETATM  121  H68 UNL     1       5.208  -0.599   0.109  1.00  0.00           H  
HETATM  122  H69 UNL     1       4.860  -1.258  -1.480  1.00  0.00           H  
HETATM  123  H70 UNL     1       5.736   1.565  -0.730  1.00  0.00           H  
HETATM  124  H71 UNL     1       6.429   0.346  -1.762  1.00  0.00           H  
HETATM  125  H72 UNL     1       3.820   1.564  -2.659  1.00  0.00           H  
HETATM  126  H73 UNL     1       4.948   0.539  -3.547  1.00  0.00           H  
HETATM  127  H74 UNL     1       6.749   2.117  -3.482  1.00  0.00           H  
HETATM  128  H75 UNL     1       5.848   3.276  -2.503  1.00  0.00           H  
HETATM  129  H76 UNL     1       5.280   2.075  -5.282  1.00  0.00           H  
HETATM  130  H77 UNL     1       4.048   3.011  -4.447  1.00  0.00           H  
HETATM  131  H78 UNL     1       6.872   3.773  -5.395  1.00  0.00           H  
HETATM  132  H79 UNL     1       5.377   4.257  -6.196  1.00  0.00           H  
HETATM  133  H80 UNL     1       6.454   5.290  -3.535  1.00  0.00           H  
HETATM  134  H81 UNL     1       6.424   6.108  -5.088  1.00  0.00           H  
HETATM  135  H82 UNL     1       4.794   7.012  -3.634  1.00  0.00           H  
HETATM  136  H83 UNL     1       4.019   6.417  -5.096  1.00  0.00           H  
HETATM  137  H84 UNL     1       3.901   4.633  -2.601  1.00  0.00           H  
HETATM  138  H85 UNL     1       2.702   4.900  -3.992  1.00  0.00           H  
HETATM  139  H86 UNL     1       2.967   6.111  -2.752  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   93   94
CONECT   24   25   34   95
CONECT   25   26   96   97
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   98
CONECT   30   31
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33  103  104
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53  137  138  139
END
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SMILES for HMDB0009222 (PE(20:0/18:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for HMDB0009222 (PE(20:0/18:0))

InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phophatidylethanolamine(20:0/18:0)HMDB
GPEtn(20:0/18:0)HMDB
Phophatidylethanolamine(38:0)HMDB
GPEtn(38:0)HMDB
1-Arachidonyl-2-stearoyl-sn-glycero-3-phosphoethanolamineHMDB
1-Eicosanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(38:0)HMDB
PE(20:0/18:0)Lipid Annotator
Chemical FormulaC43H86NO8P
Average Molecular Weight776.1186
Monoisotopic Molecular Weight775.609105245
IUPAC Name(2-aminoethoxy)[(2R)-3-(icosanoyloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-(icosanoyloxy)-2-(octadecanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
InChI KeyBTLAVGLEJZTZIF-VQJSHJPSSA-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 Solubility4.4e-05 g/LALOGPS
logP9.2ALOGPS
logP13.12ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count45ChemAxon
Refractivity218.61 m³·mol⁻¹ChemAxon
Polarizability98.47 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]+285.68231661259
DarkChem[M-H]-270.30631661259
DeepCCS[M+H]+285.43430932474
DeepCCS[M-H]-282.89830932474
DeepCCS[M-2H]-316.4330932474
DeepCCS[M+Na]+292.93230932474
AllCCS[M+H]+295.932859911
AllCCS[M+H-H2O]+295.832859911
AllCCS[M+NH4]+295.932859911
AllCCS[M+Na]+295.932859911
AllCCS[M-H]-282.332859911
AllCCS[M+Na-2H]-287.032859911
AllCCS[M+HCOO]-292.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE(20:0/18:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC4796.8Standard polar33892256
PE(20:0/18:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC4628.3Standard non polar33892256
PE(20:0/18:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC5511.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE(20:0/18:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5420.8Semi standard non polar33892256
PE(20:0/18:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4917.1Standard non polar33892256
PE(20:0/18:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7476.1Standard polar33892256
PE(20:0/18:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5464.7Semi standard non polar33892256
PE(20:0/18:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5099.2Standard non polar33892256
PE(20:0/18:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7183.0Standard polar33892256
PE(20:0/18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5780.5Semi standard non polar33892256
PE(20:0/18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4981.9Standard non polar33892256
PE(20:0/18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7395.9Standard polar33892256
PE(20:0/18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5768.5Semi standard non polar33892256
PE(20:0/18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5182.8Standard non polar33892256
PE(20:0/18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7012.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 10V, Negative-QTOFsplash10-00di-0011000900-4b0862622120ab996c712017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 20V, Negative-QTOFsplash10-00di-0011000900-4b0862622120ab996c712017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 40V, Negative-QTOFsplash10-03lr-0399410600-88923c0936b3cdd8fb632017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 10V, Positive-QTOFsplash10-004i-0000001900-996a5650ae3eef48ad472017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 20V, Positive-QTOFsplash10-002r-0003419700-422ddc13e256003640d42017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 40V, Positive-QTOFsplash10-000i-0003419300-d7605597e8ce67bf3e952017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 10V, Positive-QTOFsplash10-0002-0000001900-299d3d516bc91c900ff92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 20V, Positive-QTOFsplash10-052b-0000001900-5b9159548ba9c942e5672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 40V, Positive-QTOFsplash10-0a4i-0100201900-7ab1be3fbddeff2374152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 10V, Positive-QTOFsplash10-004i-0000001900-0b1fcb7771147698de922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 20V, Positive-QTOFsplash10-002r-0003419700-f928cce44e52cfc25fc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 40V, Positive-QTOFsplash10-000i-0003419300-46b44531606a166ba6fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 10V, Negative-QTOFsplash10-00di-0011000900-a044e06b5d24a28c67b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 20V, Negative-QTOFsplash10-00di-0011000900-a044e06b5d24a28c67b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/18:0) 40V, Negative-QTOFsplash10-03lr-0399410600-1375b4136333737217352021-09-24Wishart 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
Blood0.085 +/- 0.034 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 IDFDB026412
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9546831
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 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