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Showing metabocard for PE(20:0/P-18:0) (HMDB0009247)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 01:50:40 UTC
Update Date2022-11-30 19:03:30 UTC
HMDB IDHMDB0009247
Secondary Accession Numbers
  • HMDB09247
Metabolite Identification
Common NamePE(20:0/P-18:0)
DescriptionPE(20:0/P-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/P-18:0), in particular, consists of one chain of arachidic acid at the C-1 position and one chain of plasmalogen 18:0 at the C-2 position. The arachidic acid moiety is derived from peanut oil, while the plasmalogen 18:0 moiety is derived from animal fats, liver and kidney. 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.Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.
Structure
Data?1582752679
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009247 (PE(20:0/P-18:0))


  Mrv1652304202020372D          

 53 52  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
   16.7186   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0015   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2845   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5674   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8504   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4162   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7106   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9936   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8424   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -6.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2567   -5.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -6.1976    0.0000 C   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
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 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  2  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
  6 36  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009247 (PE(20:0/P-18:0))

HMDB0009247
     RDKit          3D
PE(20:0/P-18:0)
138137  0  0  0  0  0  0  0  0999 V2000
   12.2245    4.6599   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9237    3.7625   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247    2.3147   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876    2.0236   -2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5076    2.3214   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807    1.6484   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7832    0.2081   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8676   -0.7479   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -2.1795   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   -2.7040    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -2.2045    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5290   -2.1962    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -3.5699    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -3.7569   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946   -3.4335    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -2.0487    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.0309   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.1875   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.3097    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.8366    0.9109 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5961    1.9673   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    1.6843   -0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    1.4245   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    1.4511    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    1.1359   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    0.5909   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -0.7298    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -1.3714    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -1.7543    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579   -2.6775   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235   -2.5099   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5442   -1.6987   -2.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703   -0.2805   -3.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7096    0.3484   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525    1.7886   -2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6006    2.6620   -1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9802    2.3711   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1188    1.2101   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5618    0.9332    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4476    0.6573   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8463    0.3731   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4604    1.5019    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5081    2.7342   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    1.2310    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    0.2213    2.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.6717    3.8365 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9922    1.8529    4.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609    1.2538    3.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.5905    4.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -1.5377    4.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -2.7135    5.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -3.3364    5.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8805    4.1388   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7051    5.6175   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    4.9113   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7245    3.8669    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9618    4.0940   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126    1.6379   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9168    2.0988   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.8301   -3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1026    1.1009   -2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    2.2836   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5066    3.4332   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    2.1383   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877    2.0394    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966    0.0246    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9422   -0.1230   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4075   -0.7139   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -0.5734    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294   -2.3805   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3308   -2.8641   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545   -3.8377    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9242   -2.6498    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -3.0286    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -1.3305    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -1.9012    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -1.4068    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -4.2137    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868   -4.0875   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -3.1840   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -4.8468   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -3.8872   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413   -4.0574    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716   -2.0557    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.7305    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -0.9434   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    0.5575   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.5278    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    2.8690    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    2.2451   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    0.4796   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    2.1364   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    1.3787    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    0.5175   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.4414   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009247 (PE(20:0/P-18:0))


  Mrv1652304202020372D          

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M  END
> <DATABASE_ID>
HMDB0009247

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35-/t42-/m1/s1

> <INCHI_KEY>
YSTXDPBUKNZBQQ-PVPDQLFYSA-N

> <FORMULA>
C43H86NO7P

> <MOLECULAR_WEIGHT>
760.1192

> <EXACT_MASS>
759.614190623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.70770926910836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(icosanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.58

> <JCHEM_LOGP>
13.511101988558803

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
218.94840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(icosanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009247 (PE(20:0/P-18:0))

HMDB0009247
     RDKit          3D
PE(20:0/P-18:0)
138137  0  0  0  0  0  0  0  0999 V2000
   12.2245    4.6599   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0009247 (PE(20:0/P-18:0))

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         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
HETATM    4  O   UNK     0      36.050  -9.352   0.000  0.00  0.00           O+0
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HETATM    6  O   UNK     0      32.546 -10.807   0.000  0.00  0.00           O+0
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HETATM   25  C   UNK     0      17.672  -9.352   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0      20.340  -9.352   0.000  0.00  0.00           C+0
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HETATM   29  C   UNK     0      23.007  -9.352   0.000  0.00  0.00           C+0
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HETATM   49  C   UNK     0      13.829 -11.569   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.490 -10.807   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.151 -11.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.813 -10.807   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.473 -11.569   0.000  0.00  0.00           C+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   36                                                       
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    6                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END
Download

3D PDB for HMDB0009247 (PE(20:0/P-18:0))

COMPND    HMDB0009247
HETATM    1  C1  UNL     1      12.224   4.660  -1.881  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.924   3.763  -0.724  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.925   2.315  -1.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.888   2.024  -2.221  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.508   2.321  -1.766  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.981   1.648  -0.581  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.783   0.208  -0.482  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.868  -0.748  -0.642  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.467  -2.179  -0.479  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.022  -2.704   0.802  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.884  -2.205   1.554  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.529  -2.196   0.855  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.163  -3.570   0.443  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.893  -3.757  -0.299  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.595  -3.433   0.318  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.300  -2.049   0.726  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.370  -1.031  -0.354  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.398  -0.187  -0.651  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.245  -0.310   0.152  1.00  0.00           O  
HETATM   20  C19 UNL     1       0.888   0.837   0.911  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.596   1.967  -0.018  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.496   1.684  -0.843  1.00  0.00           O  
HETATM   23  C21 UNL     1      -1.781   1.425  -0.371  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.909   1.451   0.886  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.941   1.136  -1.239  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.074   0.591  -0.395  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.748  -0.730   0.217  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.751  -1.371   1.061  1.00  0.00           C  
HETATM   29  C26 UNL     1      -6.095  -1.754   0.590  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.258  -2.677  -0.523  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.924  -2.510  -1.912  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.544  -1.699  -2.924  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.770  -0.281  -3.056  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.710   0.348  -2.016  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.853   1.789  -2.414  1.00  0.00           C  
HETATM   36  C33 UNL     1      -8.601   2.662  -1.493  1.00  0.00           C  
HETATM   37  C34 UNL     1      -9.980   2.371  -1.064  1.00  0.00           C  
HETATM   38  C35 UNL     1     -10.119   1.210  -0.172  1.00  0.00           C  
HETATM   39  C36 UNL     1     -11.562   0.933   0.235  1.00  0.00           C  
HETATM   40  C37 UNL     1     -12.448   0.657  -0.928  1.00  0.00           C  
HETATM   41  C38 UNL     1     -13.846   0.373  -0.456  1.00  0.00           C  
HETATM   42  C39 UNL     1     -14.460   1.502   0.312  1.00  0.00           C  
HETATM   43  C40 UNL     1     -14.508   2.734  -0.566  1.00  0.00           C  
HETATM   44  C41 UNL     1       2.008   1.231   1.879  1.00  0.00           C  
HETATM   45  O4  UNL     1       2.291   0.221   2.788  1.00  0.00           O  
HETATM   46  P1  UNL     1       3.521   0.672   3.837  1.00  0.00           P  
HETATM   47  O5  UNL     1       2.992   1.853   4.658  1.00  0.00           O  
HETATM   48  O6  UNL     1       4.861   1.254   3.001  1.00  0.00           O  
HETATM   49  O7  UNL     1       3.979  -0.590   4.855  1.00  0.00           O  
HETATM   50  C42 UNL     1       2.984  -1.538   4.835  1.00  0.00           C  
HETATM   51  C43 UNL     1       3.292  -2.713   5.741  1.00  0.00           C  
HETATM   52  N1  UNL     1       4.522  -3.336   5.303  1.00  0.00           N  
HETATM   53  H1  UNL     1      12.880   4.139  -2.618  1.00  0.00           H  
HETATM   54  H2  UNL     1      12.705   5.617  -1.520  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.299   4.911  -2.457  1.00  0.00           H  
HETATM   56  H4  UNL     1      12.724   3.867   0.039  1.00  0.00           H  
HETATM   57  H5  UNL     1      10.962   4.094  -0.288  1.00  0.00           H  
HETATM   58  H6  UNL     1      11.813   1.638  -0.283  1.00  0.00           H  
HETATM   59  H7  UNL     1      12.917   2.099  -1.597  1.00  0.00           H  
HETATM   60  H8  UNL     1      11.111   2.830  -3.015  1.00  0.00           H  
HETATM   61  H9  UNL     1      11.103   1.101  -2.719  1.00  0.00           H  
HETATM   62  H10 UNL     1       8.834   2.284  -2.662  1.00  0.00           H  
HETATM   63  H11 UNL     1       9.507   3.433  -1.531  1.00  0.00           H  
HETATM   64  H12 UNL     1       7.969   2.138  -0.360  1.00  0.00           H  
HETATM   65  H13 UNL     1       9.588   2.039   0.307  1.00  0.00           H  
HETATM   66  H14 UNL     1       8.297   0.025   0.521  1.00  0.00           H  
HETATM   67  H15 UNL     1       7.942  -0.123  -1.190  1.00  0.00           H  
HETATM   68  H16 UNL     1      10.408  -0.714  -1.619  1.00  0.00           H  
HETATM   69  H17 UNL     1      10.676  -0.573   0.144  1.00  0.00           H  
HETATM   70  H18 UNL     1       8.729  -2.381  -1.324  1.00  0.00           H  
HETATM   71  H19 UNL     1      10.331  -2.864  -0.813  1.00  0.00           H  
HETATM   72  H20 UNL     1       8.854  -3.838   0.644  1.00  0.00           H  
HETATM   73  H21 UNL     1       9.924  -2.650   1.507  1.00  0.00           H  
HETATM   74  H22 UNL     1       7.689  -3.029   2.371  1.00  0.00           H  
HETATM   75  H23 UNL     1       8.027  -1.331   2.218  1.00  0.00           H  
HETATM   76  H24 UNL     1       5.847  -1.901   1.716  1.00  0.00           H  
HETATM   77  H25 UNL     1       6.403  -1.407   0.125  1.00  0.00           H  
HETATM   78  H26 UNL     1       6.100  -4.214   1.387  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.987  -4.087  -0.127  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.977  -3.184  -1.303  1.00  0.00           H  
HETATM   81  H29 UNL     1       4.805  -4.847  -0.661  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.752  -3.887  -0.289  1.00  0.00           H  
HETATM   83  H31 UNL     1       3.541  -4.057   1.279  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.172  -2.056   1.006  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.781  -1.731   1.625  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.272  -0.943  -0.967  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.432   0.558  -1.436  1.00  0.00           H  
HETATM   88  H36 UNL     1       0.039   0.528   1.547  1.00  0.00           H  
HETATM   89  H37 UNL     1       0.361   2.869   0.594  1.00  0.00           H  
HETATM   90  H38 UNL     1       1.476   2.245  -0.645  1.00  0.00           H  
HETATM   91  H39 UNL     1      -2.683   0.480  -2.097  1.00  0.00           H  
HETATM   92  H40 UNL     1      -3.311   2.136  -1.602  1.00  0.00           H  
HETATM   93  H41 UNL     1      -4.225   1.379   0.404  1.00  0.00           H  
HETATM   94  H42 UNL     1      -5.022   0.517  -0.919  1.00  0.00           H  
HETATM   95  H43 UNL     1      -3.321  -1.441  -0.534  1.00  0.00           H  
HETATM   96  H44 UNL     1      -2.844  -0.539   0.884  1.00  0.00           H  
HETATM   97  H45 UNL     1      -4.263  -2.293   1.519  1.00  0.00           H  
HETATM   98  H46 UNL     1      -4.904  -0.702   1.966  1.00  0.00           H  
HETATM   99  H47 UNL     1      -6.809  -0.919   0.635  1.00  0.00           H  
HETATM  100  H48 UNL     1      -6.509  -2.361   1.542  1.00  0.00           H  
HETATM  101  H49 UNL     1      -7.391  -3.003  -0.513  1.00  0.00           H  
HETATM  102  H50 UNL     1      -5.813  -3.705  -0.174  1.00  0.00           H  
HETATM  103  H51 UNL     1      -4.765  -2.377  -2.035  1.00  0.00           H  
HETATM  104  H52 UNL     1      -5.956  -3.607  -2.384  1.00  0.00           H  
HETATM  105  H53 UNL     1      -5.999  -1.994  -3.947  1.00  0.00           H  
HETATM  106  H54 UNL     1      -7.588  -2.214  -3.225  1.00  0.00           H  
HETATM  107  H55 UNL     1      -5.811   0.333  -3.104  1.00  0.00           H  
HETATM  108  H56 UNL     1      -7.232  -0.006  -4.072  1.00  0.00           H  
HETATM  109  H57 UNL     1      -8.675  -0.212  -2.242  1.00  0.00           H  
HETATM  110  H58 UNL     1      -7.315   0.201  -1.044  1.00  0.00           H  
HETATM  111  H59 UNL     1      -8.302   1.834  -3.460  1.00  0.00           H  
HETATM  112  H60 UNL     1      -6.815   2.209  -2.538  1.00  0.00           H  
HETATM  113  H61 UNL     1      -7.976   2.826  -0.533  1.00  0.00           H  
HETATM  114  H62 UNL     1      -8.601   3.736  -1.917  1.00  0.00           H  
HETATM  115  H63 UNL     1     -10.580   2.224  -2.032  1.00  0.00           H  
HETATM  116  H64 UNL     1     -10.366   3.329  -0.585  1.00  0.00           H  
HETATM  117  H65 UNL     1      -9.600   0.338  -0.462  1.00  0.00           H  
HETATM  118  H66 UNL     1      -9.633   1.534   0.827  1.00  0.00           H  
HETATM  119  H67 UNL     1     -11.540   0.039   0.890  1.00  0.00           H  
HETATM  120  H68 UNL     1     -11.937   1.769   0.865  1.00  0.00           H  
HETATM  121  H69 UNL     1     -12.455   1.460  -1.689  1.00  0.00           H  
HETATM  122  H70 UNL     1     -12.131  -0.267  -1.495  1.00  0.00           H  
HETATM  123  H71 UNL     1     -14.521   0.098  -1.306  1.00  0.00           H  
HETATM  124  H72 UNL     1     -13.799  -0.518   0.224  1.00  0.00           H  
HETATM  125  H73 UNL     1     -15.503   1.220   0.641  1.00  0.00           H  
HETATM  126  H74 UNL     1     -13.908   1.760   1.237  1.00  0.00           H  
HETATM  127  H75 UNL     1     -13.508   3.230  -0.558  1.00  0.00           H  
HETATM  128  H76 UNL     1     -15.250   3.448  -0.158  1.00  0.00           H  
HETATM  129  H77 UNL     1     -14.711   2.450  -1.611  1.00  0.00           H  
HETATM  130  H78 UNL     1       1.623   2.100   2.454  1.00  0.00           H  
HETATM  131  H79 UNL     1       2.889   1.484   1.284  1.00  0.00           H  
HETATM  132  H80 UNL     1       5.419   1.819   3.604  1.00  0.00           H  
HETATM  133  H81 UNL     1       2.755  -1.871   3.818  1.00  0.00           H  
HETATM  134  H82 UNL     1       2.069  -1.066   5.246  1.00  0.00           H  
HETATM  135  H83 UNL     1       3.421  -2.371   6.791  1.00  0.00           H  
HETATM  136  H84 UNL     1       2.467  -3.445   5.747  1.00  0.00           H  
HETATM  137  H85 UNL     1       4.398  -3.780   4.360  1.00  0.00           H  
HETATM  138  H86 UNL     1       4.777  -4.131   5.942  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   18   86
CONECT   18   19   87
CONECT   19   20
CONECT   20   21   44   88
CONECT   21   22   89   90
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   91   92
CONECT   26   27   93   94
CONECT   27   28   95   96
CONECT   28   29   97   98
CONECT   29   30   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34  107  108
CONECT   34   35  109  110
CONECT   35   36  111  112
CONECT   36   37  113  114
CONECT   37   38  115  116
CONECT   38   39  117  118
CONECT   39   40  119  120
CONECT   40   41  121  122
CONECT   41   42  123  124
CONECT   42   43  125  126
CONECT   43  127  128  129
CONECT   44   45  130  131
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  132
CONECT   49   50
CONECT   50   51  133  134
CONECT   51   52  135  136
CONECT   52  137  138
END
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SMILES for HMDB0009247 (PE(20:0/P-18:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC
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INCHI for HMDB0009247 (PE(20:0/P-18:0))

InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35-/t42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
GlycerophosphoethanolamineHMDB
1-(Eicosanoyl)-2-(1Z-octadecenyl)-sn-glycero-3-phosphoethanolamineHMDB
Glycerophosphoethanolamine(20:0/p-18:0)HMDB
PE(20:0)HMDB
GPEtn(20:0)HMDB
Phophatidylethanolamine(20:0)HMDB
GPEtn(20:0/P-18:0)HMDB
Phophatidylethanolamine(20:0/p-18:0)HMDB
(2-Aminoethoxy)[(2R)-3-(icosanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinateHMDB
Chemical FormulaC43H86NO7P
Average Molecular Weight760.1192
Monoisotopic Molecular Weight759.614190623
IUPAC Name(2-aminoethoxy)[(2R)-3-(icosanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-(icosanoyloxy)-2-[(1Z)-octadec-1-en-1-yloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35-/t42-/m1/s1
InChI KeyYSTXDPBUKNZBQQ-PVPDQLFYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentGlycerophosphoethanolamines
Alternative Parents
Substituents
  • Sn-glycero-3-phosphoethanolamine
  • Glycerol vinyl ether
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Fatty acyl
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Primary amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
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 Solubility4.8e-05 g/LALOGPS
logP9.58ALOGPS
logP13.51ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.31 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity218.95 m³·mol⁻¹ChemAxon
Polarizability97.71 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]+286.6831661259
DarkChem[M-H]-281.10431661259
DeepCCS[M+H]+285.45530932474
DeepCCS[M-H]-282.22730932474
DeepCCS[M-2H]-316.45230932474
DeepCCS[M+Na]+292.95330932474
AllCCS[M+H]+293.432859911
AllCCS[M+H-H2O]+293.332859911
AllCCS[M+NH4]+293.532859911
AllCCS[M+Na]+293.532859911
AllCCS[M-H]-281.732859911
AllCCS[M+Na-2H]-286.632859911
AllCCS[M+HCOO]-292.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE(20:0/P-18:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC5128.3Standard polar33892256
PE(20:0/P-18:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC4536.2Standard non polar33892256
PE(20:0/P-18:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCCCCCCCCCCCC5457.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE(20:0/P-18:0),1TMS,isomer #1CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C5353.3Semi standard non polar33892256
PE(20:0/P-18:0),1TMS,isomer #1CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C4799.3Standard non polar33892256
PE(20:0/P-18:0),1TMS,isomer #1CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C6953.8Standard polar33892256
PE(20:0/P-18:0),1TMS,isomer #2CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C5449.5Semi standard non polar33892256
PE(20:0/P-18:0),1TMS,isomer #2CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C4971.2Standard non polar33892256
PE(20:0/P-18:0),1TMS,isomer #2CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C6727.7Standard polar33892256
PE(20:0/P-18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C5617.6Semi standard non polar33892256
PE(20:0/P-18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C4857.4Standard non polar33892256
PE(20:0/P-18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C6892.0Standard polar33892256
PE(20:0/P-18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C5684.0Semi standard non polar33892256
PE(20:0/P-18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C5045.8Standard non polar33892256
PE(20:0/P-18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C6602.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PE(20:0/P-18:0) 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(20:0/P-18:0) 10V, Positive-QTOFsplash10-0006-9020101200-b5e2975d2ae3b4f88d9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 20V, Positive-QTOFsplash10-0006-9020001100-e6098b7442ce5d365a5c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 40V, Positive-QTOFsplash10-0006-9052013000-f12331ce05cb5c67a9d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 10V, Negative-QTOFsplash10-06r6-2297210700-5a699a5df463cc4df1b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 20V, Negative-QTOFsplash10-01r6-9567200100-fd5ef1967ded3ad7110c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 40V, Negative-QTOFsplash10-01t9-9100000000-9a6ccf692ef32665c79d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 10V, Negative-QTOFsplash10-0a4i-2300000900-f40c6fa891316618bfac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 20V, Negative-QTOFsplash10-054p-9822301400-b5943245546fb7e43b482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 40V, Negative-QTOFsplash10-004i-9200000000-bbb3971c5a82f93bcc912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 10V, Positive-QTOFsplash10-03di-2200002900-4eb01ce083577723d0f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 20V, Positive-QTOFsplash10-014i-9200028500-b89f64be82884e3b0b832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(20:0/P-18:0) 40V, Positive-QTOFsplash10-0006-5914300000-58cb6da8b9cb3b0780202021-09-24Wishart 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
Blood0.024 +/- 0.014 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 IDFDB026437
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53479715
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