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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (43) Show 43 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-12 01:45:11 UTC

Update Date

2022-11-30 19:03:22 UTC

HMDB ID

HMDB0008922

Secondary Accession Numbers

HMDB08922

Metabolite Identification

Common Name

PE(16:0/15:0)

Description

PE(16:0/15:0) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(16:0/15:0), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of pentadecanoic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the pentadecanoic acid moiety is derived from dairy products and milk fat. 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

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

PE(16:0/15:0)
  Mrv1652308101903122D          

 47 46  0  0  1  0            999 V2000
   19.3839   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0337   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7340   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4092   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3263   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0008922
     RDKit          3D
PE(16:0/15:0)
118117  0  0  0  0  0  0  0  0999 V2000
   15.5853    2.0045    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354    2.5737    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1599    1.6090    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9858    2.2577   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    1.4202    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    0.1214   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8163   -0.8993   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.5475   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    0.4151   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    0.7907   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.1560   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -1.4193   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.1189   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -2.6400   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.7929    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.6277    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.4410   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    0.2576    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    1.3829    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.1795    1.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1551    0.4482    2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.8398    2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.6742    3.5499 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0029   -0.8021    4.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.6939    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -2.7018    2.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -2.8523    3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -3.7768    3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -5.0536    2.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5560   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.2663   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    2.4799   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.6982   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.2591   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.1280   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.5196   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.8848   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146   -0.2560   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.3193   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1451   -0.7030   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5570   -0.3028   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3099    0.2127   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9523    1.4816   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9440    1.7608    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3522    1.8811    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2276    2.1954    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0150    1.2133    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2932    2.8643    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3175    1.5867    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0384    3.5324    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4969    2.6399   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3886    0.6499    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    1.4370    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065    2.2856   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101    3.2916    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9554    2.0791   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059    1.4355    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1117    0.3318   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -0.3841   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -1.8517   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761   -1.3022    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -0.0333   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083   -1.4720   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499   -0.1685    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2473    1.2772    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.3118   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    1.6715   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.3659    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    0.4228   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -2.1320   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.2719   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -2.9933   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.4499   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.2150   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.4701    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -2.4739    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.5639    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    2.1945    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    1.8719    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.2431    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    0.9983    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.5039    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.1037    5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -3.2447    4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.8201    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -3.3693    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -3.8796    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -5.8102    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -4.9741    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.2135   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    1.5515   -3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.1835   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.7090   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.7709   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.8851   -3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -0.3349   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.4179   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    1.1565   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367    1.7519   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.0994   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521   -0.6044   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326    0.5679   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1571    1.2187   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0889   -1.5596   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249   -1.2418   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7028    0.4478   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261   -1.2481   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3944    0.3322   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4291   -0.5937    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9610    1.5708    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0777    2.3292   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6842    2.7313    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9095    0.9531    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4906    2.6892   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7609    0.9167    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4297    1.2429    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7070    2.9272    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1923    2.6629    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 19 78  1  0
 19 79  1  0
 20 80  1  6
 21 81  1  0
 21 82  1  0
 25 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
M  END

PE(16:0/15:0)
  Mrv1652308101903122D          

 47 46  0  0  1  0            999 V2000
   19.3839   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0337   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7340   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4092   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3263   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1840   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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
 32  6  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0008922

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/t34-/m1/s1

> <INCHI_KEY>
JMDKMIIPLXAHQG-UUWRZZSWSA-N

> <FORMULA>
C36H72NO8P

> <MOLECULAR_WEIGHT>
677.945

> <EXACT_MASS>
677.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.40931816950928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
10.006346694136754

> <ALOGPS_LOGS>
-6.80

> <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>
186.40290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0008922
     RDKit          3D
PE(16:0/15:0)
118117  0  0  0  0  0  0  0  0999 V2000
   15.5853    2.0045    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354    2.5737    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1599    1.6090    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9858    2.2577   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    1.4202    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    0.1214   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8163   -0.8993   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.5475   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    0.4151   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    0.7907   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.1560   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -1.4193   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.1189   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -2.6400   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.7929    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.6277    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.4410   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    0.2576    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    1.3829    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.1795    1.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1551    0.4482    2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.8398    2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.6742    3.5499 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0029   -0.8021    4.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.6939    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -2.7018    2.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -2.8523    3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -3.7768    3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -5.0536    2.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5560   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.2663   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    2.4799   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.6982   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.2591   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.1280   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.5196   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.8848   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146   -0.2560   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.3193   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1451   -0.7030   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5570   -0.3028   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3099    0.2127   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9523    1.4816   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9440    1.7608    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3522    1.8811    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2276    2.1954    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0150    1.2133    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2932    2.8643    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3175    1.5867    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0384    3.5324    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4969    2.6399   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3886    0.6499    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    1.4370    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065    2.2856   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101    3.2916    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9554    2.0791   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059    1.4355    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1117    0.3318   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -0.3841   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -1.8517   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761   -1.3022    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -0.0333   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083   -1.4720   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499   -0.1685    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2473    1.2772    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.3118   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    1.6715   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.3659    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    0.4228   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -2.1320   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.2719   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -2.9933   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.4499   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.2150   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.4701    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -2.4739    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.5639    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    2.1945    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    1.8719    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.2431    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    0.9983    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.5039    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.1037    5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -3.2447    4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.8201    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -3.3693    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -3.8796    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -5.8102    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -4.9741    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.2135   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    1.5515   -3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.1835   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.7090   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.7709   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.8851   -3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -0.3349   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.4179   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    1.1565   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367    1.7519   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.0994   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521   -0.6044   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326    0.5679   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1571    1.2187   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0889   -1.5596   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249   -1.2418   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7028    0.4478   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261   -1.2481   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3944    0.3322   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4291   -0.5937    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9610    1.5708    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0777    2.3292   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6842    2.7313    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9095    0.9531    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4906    2.6892   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7609    0.9167    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4297    1.2429    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7070    2.9272    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1923    2.6629    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 20 30  1  0
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 31 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
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 39 40  1  0
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  1 47  1  0
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  2 50  1  0
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  8 62  1  0
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  9 64  1  0
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 46118  1  0
M  END

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE(16:0/15:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0      36.183 -10.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.923 -11.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.663 -10.311   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      37.443 -11.039   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.403 -11.039   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.940 -12.494   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      38.703 -10.311   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      37.976  -9.051   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      39.431 -11.571   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.964  -9.584   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      41.224 -10.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.484  -9.584   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      43.744 -10.311   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      36.020 -12.549   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      31.069 -10.269   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      31.069  -8.829   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.736 -11.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.403 -10.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.070 -11.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.737 -10.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.404 -11.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.071 -10.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.738 -11.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.405 -10.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.072 -11.040   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.739 -10.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.406 -11.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.073 -10.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.740 -11.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.406 -10.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.074 -11.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.606 -13.264   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      32.606 -14.704   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      31.273 -12.493   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.940 -13.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.607 -12.493   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.274 -13.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.941 -12.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.608 -13.264   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.275 -12.493   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.942 -13.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.609 -12.493   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.276 -13.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.943 -12.493   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.610 -13.264   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.277 -12.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.944 -13.264   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   15                                                       
CONECT    6    2   32                                                       
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    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
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                                                            
CONECT   32    6   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0008922
HETATM    1  C1  UNL     1      15.585   2.004   0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.335   2.574   0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.160   1.609   0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.986   2.258  -0.140  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.701   1.420   0.017  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.873   0.121  -0.631  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.816  -0.899  -0.529  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.455  -0.548  -1.009  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.678   0.415  -0.199  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.332   0.791  -0.693  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.203  -0.156  -0.722  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.274  -1.419  -1.471  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.945  -2.119  -1.514  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.317  -2.640  -0.314  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.966  -1.793   0.840  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.103  -0.628   0.539  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.677  -0.441  -0.626  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.764   0.258   1.531  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.982   1.383   1.427  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.464   1.180   1.036  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.155   0.448   2.155  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.707  -0.840   2.312  1.00  0.00           O  
HETATM   23  P1  UNL     1      -1.444  -1.674   3.550  1.00  0.00           P  
HETATM   24  O4  UNL     1      -2.003  -0.802   4.638  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.299  -2.694   4.314  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.614  -2.702   2.895  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.702  -2.852   3.748  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.689  -3.777   3.097  1.00  0.00           C  
HETATM   29  N1  UNL     1      -4.022  -5.054   2.878  1.00  0.00           N  
HETATM   30  O7  UNL     1      -0.644   0.556  -0.211  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.190   1.266  -1.274  1.00  0.00           C  
HETATM   32  O8  UNL     1      -1.504   2.480  -1.066  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.417   0.698  -2.601  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.518  -0.259  -2.795  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.913   0.128  -2.552  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.340   0.520  -1.190  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.821   0.885  -1.147  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.715  -0.256  -1.562  1.00  0.00           C  
HETATM   39  C29 UNL     1      -8.150   0.319  -1.472  1.00  0.00           C  
HETATM   40  C30 UNL     1      -9.145  -0.703  -1.855  1.00  0.00           C  
HETATM   41  C31 UNL     1     -10.557  -0.303  -1.931  1.00  0.00           C  
HETATM   42  C32 UNL     1     -11.310   0.213  -0.792  1.00  0.00           C  
HETATM   43  C33 UNL     1     -10.952   1.482  -0.140  1.00  0.00           C  
HETATM   44  C34 UNL     1     -11.944   1.761   0.999  1.00  0.00           C  
HETATM   45  C35 UNL     1     -13.352   1.881   0.512  1.00  0.00           C  
HETATM   46  C36 UNL     1     -14.228   2.195   1.728  1.00  0.00           C  
HETATM   47  H1  UNL     1      16.015   1.213   0.327  1.00  0.00           H  
HETATM   48  H2  UNL     1      16.293   2.864   1.069  1.00  0.00           H  
HETATM   49  H3  UNL     1      15.318   1.587   1.948  1.00  0.00           H  
HETATM   50  H4  UNL     1      14.038   3.532   0.749  1.00  0.00           H  
HETATM   51  H5  UNL     1      14.497   2.640  -0.775  1.00  0.00           H  
HETATM   52  H6  UNL     1      13.389   0.650   0.006  1.00  0.00           H  
HETATM   53  H7  UNL     1      12.963   1.437   1.587  1.00  0.00           H  
HETATM   54  H8  UNL     1      12.206   2.286  -1.242  1.00  0.00           H  
HETATM   55  H9  UNL     1      11.810   3.292   0.202  1.00  0.00           H  
HETATM   56  H10 UNL     1       9.955   2.079  -0.568  1.00  0.00           H  
HETATM   57  H11 UNL     1      10.406   1.436   1.074  1.00  0.00           H  
HETATM   58  H12 UNL     1      11.112   0.332  -1.747  1.00  0.00           H  
HETATM   59  H13 UNL     1      11.851  -0.384  -0.303  1.00  0.00           H  
HETATM   60  H14 UNL     1      10.111  -1.852  -1.097  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.776  -1.302   0.535  1.00  0.00           H  
HETATM   62  H16 UNL     1       8.595  -0.033  -2.051  1.00  0.00           H  
HETATM   63  H17 UNL     1       7.908  -1.472  -1.317  1.00  0.00           H  
HETATM   64  H18 UNL     1       7.450  -0.169   0.804  1.00  0.00           H  
HETATM   65  H19 UNL     1       8.247   1.277   0.135  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.445   1.312  -1.716  1.00  0.00           H  
HETATM   67  H21 UNL     1       5.980   1.672  -0.054  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.977  -0.366   0.366  1.00  0.00           H  
HETATM   69  H23 UNL     1       4.298   0.423  -1.088  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.978  -2.132  -0.908  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.649  -1.272  -2.496  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.118  -2.993  -2.234  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.247  -1.450  -2.123  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.361  -3.215  -0.595  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.991  -3.470   0.105  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.251  -2.474   1.504  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.737  -1.564   1.566  1.00  0.00           H  
HETATM   78  H32 UNL     1       1.451   2.194   0.797  1.00  0.00           H  
HETATM   79  H33 UNL     1       0.943   1.872   2.450  1.00  0.00           H  
HETATM   80  H34 UNL     1      -0.870   2.243   0.978  1.00  0.00           H  
HETATM   81  H35 UNL     1      -0.927   0.998   3.102  1.00  0.00           H  
HETATM   82  H36 UNL     1      -2.275   0.504   2.058  1.00  0.00           H  
HETATM   83  H37 UNL     1      -0.677  -3.104   5.132  1.00  0.00           H  
HETATM   84  H38 UNL     1      -3.302  -3.245   4.707  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.136  -1.820   3.868  1.00  0.00           H  
HETATM   86  H40 UNL     1      -4.899  -3.369   2.086  1.00  0.00           H  
HETATM   87  H41 UNL     1      -5.573  -3.880   3.726  1.00  0.00           H  
HETATM   88  H42 UNL     1      -4.722  -5.810   2.646  1.00  0.00           H  
HETATM   89  H43 UNL     1      -3.306  -4.974   2.140  1.00  0.00           H  
HETATM   90  H44 UNL     1      -0.460   0.214  -2.951  1.00  0.00           H  
HETATM   91  H45 UNL     1      -1.534   1.552  -3.354  1.00  0.00           H  
HETATM   92  H46 UNL     1      -2.322  -1.184  -2.169  1.00  0.00           H  
HETATM   93  H47 UNL     1      -2.498  -0.709  -3.849  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.548  -0.771  -2.848  1.00  0.00           H  
HETATM   95  H49 UNL     1      -4.212   0.885  -3.329  1.00  0.00           H  
HETATM   96  H50 UNL     1      -4.236  -0.335  -0.479  1.00  0.00           H  
HETATM   97  H51 UNL     1      -3.814   1.418  -0.851  1.00  0.00           H  
HETATM   98  H52 UNL     1      -6.067   1.157  -0.101  1.00  0.00           H  
HETATM   99  H53 UNL     1      -6.037   1.752  -1.796  1.00  0.00           H  
HETATM  100  H54 UNL     1      -6.584  -1.099  -0.858  1.00  0.00           H  
HETATM  101  H55 UNL     1      -6.552  -0.604  -2.580  1.00  0.00           H  
HETATM  102  H56 UNL     1      -8.233   0.568  -0.379  1.00  0.00           H  
HETATM  103  H57 UNL     1      -8.157   1.219  -2.092  1.00  0.00           H  
HETATM  104  H58 UNL     1      -9.089  -1.560  -1.094  1.00  0.00           H  
HETATM  105  H59 UNL     1      -8.825  -1.242  -2.813  1.00  0.00           H  
HETATM  106  H60 UNL     1     -10.703   0.448  -2.794  1.00  0.00           H  
HETATM  107  H61 UNL     1     -11.126  -1.248  -2.275  1.00  0.00           H  
HETATM  108  H62 UNL     1     -12.394   0.332  -1.135  1.00  0.00           H  
HETATM  109  H63 UNL     1     -11.429  -0.594   0.013  1.00  0.00           H  
HETATM  110  H64 UNL     1      -9.961   1.571   0.310  1.00  0.00           H  
HETATM  111  H65 UNL     1     -11.078   2.329  -0.884  1.00  0.00           H  
HETATM  112  H66 UNL     1     -11.684   2.731   1.488  1.00  0.00           H  
HETATM  113  H67 UNL     1     -11.909   0.953   1.745  1.00  0.00           H  
HETATM  114  H68 UNL     1     -13.491   2.689  -0.216  1.00  0.00           H  
HETATM  115  H69 UNL     1     -13.761   0.917   0.118  1.00  0.00           H  
HETATM  116  H70 UNL     1     -14.430   1.243   2.254  1.00  0.00           H  
HETATM  117  H71 UNL     1     -13.707   2.927   2.359  1.00  0.00           H  
HETATM  118  H72 UNL     1     -15.192   2.663   1.412  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   78   79
CONECT   20   21   30   80
CONECT   21   22   81   82
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   83
CONECT   26   27
CONECT   27   28   84   85
CONECT   28   29   86   87
CONECT   29   88   89
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   90   91
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46  116  117  118
END

HMDB0008922
     RDKit          3D
PE(16:0/15:0)
118117  0  0  0  0  0  0  0  0999 V2000
   15.5853    2.0045    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354    2.5737    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1599    1.6090    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9858    2.2577   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    1.4202    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    0.1214   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8163   -0.8993   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4548   -0.5475   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    0.4151   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324    0.7907   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.1560   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745   -1.4193   -1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -2.1189   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -2.6400   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660   -1.7929    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.6277    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.4410   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    0.2576    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    1.3829    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    1.1795    1.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1551    0.4482    2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.8398    2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -1.6742    3.5499 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0029   -0.8021    4.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.6939    4.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -2.7018    2.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -2.8523    3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -3.7768    3.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218   -5.0536    2.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.5560   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896    1.2663   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    2.4799   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.6982   -2.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.2591   -2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.1280   -2.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.5196   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    0.8848   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146   -0.2560   -1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499    0.3193   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1451   -0.7030   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5570   -0.3028   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3099    0.2127   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9523    1.4816   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9440    1.7608    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3522    1.8811    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2276    2.1954    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0150    1.2133    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2932    2.8643    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3175    1.5867    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0384    3.5324    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4969    2.6399   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3886    0.6499    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    1.4370    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065    2.2856   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8101    3.2916    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9554    2.0791   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4059    1.4355    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1117    0.3318   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -0.3841   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114   -1.8517   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761   -1.3022    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5952   -0.0333   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083   -1.4720   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499   -0.1685    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2473    1.2772    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    1.3118   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    1.6715   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.3659    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    0.4228   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -2.1320   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -1.2719   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -2.9933   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -1.4499   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.2150   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -3.4701    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -2.4739    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.5639    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    2.1945    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    1.8719    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.2431    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    0.9983    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746    0.5039    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -3.1037    5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -3.2447    4.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.8201    3.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -3.3693    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -3.8796    3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -5.8102    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -4.9741    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.2135   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345    1.5515   -3.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -1.1835   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -0.7090   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.7709   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119    0.8851   -3.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -0.3349   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.4179   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    1.1565   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367    1.7519   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.0994   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5521   -0.6044   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326    0.5679   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1571    1.2187   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0889   -1.5596   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249   -1.2418   -2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7028    0.4478   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1261   -1.2481   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3944    0.3322   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4291   -0.5937    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9610    1.5708    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0777    2.3292   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6842    2.7313    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9095    0.9531    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4906    2.6892   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7609    0.9167    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4297    1.2429    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7070    2.9272    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1923    2.6629    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
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 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
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 19 78  1  0
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 29 88  1  0
 29 89  1  0
 33 90  1  0
 33 91  1  0
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 35 94  1  0
 35 95  1  0
 36 96  1  0
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 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
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 42108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PE(31:0)	HMDB
GPEtn(16:0/15:0)	HMDB
Phophatidylethanolamine(16:0/15:0)	HMDB
1-Palmitoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine	HMDB
GPEtn(31:0)	HMDB
1-Hexadecanoyl-2-pentadecanoyl-sn-glycero-3-phosphoethanolamine	HMDB
Phophatidylethanolamine(31:0)	HMDB
PE(16:0/15:0)	Lipid Annotator

Chemical Formula

C₃₆H₇₂NO₈P

Average Molecular Weight

677.945

Monoisotopic Molecular Weight

677.49955528

IUPAC Name

(2-aminoethoxy)[(2R)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33,37H2,1-2H3,(H,40,41)/t34-/m1/s1

InChI Key

JMDKMIIPLXAHQG-UUWRZZSWSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

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 Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoethanolamines (LMGP02011229 )

Ontology

Physiological effect

Health effect

Diabetes mellitus type 2 (PMID: 30402908)
Non-alcoholic fatty liver disease (PMID: 26811286)
Parkinson's disease (PMID: 26811286)

Nervous system disorder

Central nervous system disorder

Alzheimer's Disease (PMID: 26811286)

Organoleptic effect

Touch

Smooth (HMDB: HMDB0008922)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0008922)

golgi apparatus membrane (HMDB: HMDB0008922)
cell membrane (HMDB: HMDB0008922)
Membrane (HMDB: HMDB0008922)
Extracellular (HMDB: HMDB0008922)

Cell

All cells and tissues (HMDB: HMDB0008922)

Cell membrane (HMDB: HMDB0008922)
Intracellular membrane (HMDB: HMDB0008922)
Nervous system (HMDB: HMDB0008922)

Tissue substructure

All tissues (HMDB: HMDB0008922)

Biofluid or Excreta

Blood (HMDB: HMDB0008922)

Tissue

All Tissues (HMDB: HMDB0008922)

Organ

Brain (HMDB: HMDB0008922)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0008922)

Source

Endogenous

Endogenous (HMDB: HMDB0008922)

Animal

Animal (HMDB: HMDB0008922)

Exogenous

Food

Food (HMDB: HMDB0008922)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.84	ALOGPS
logP	10.01	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	186.4 m³·mol⁻¹	ChemAxon
Polarizability	83.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	266.819	31661259
DarkChem	[M-H]-	256.624	31661259
DeepCCS	[M+H]+	261.545	30932474
DeepCCS	[M-H]-	259.187	30932474
DeepCCS	[M-2H]-	292.074	30932474
DeepCCS	[M+Na]+	268.407	30932474
AllCCS	[M+H]+	274.3	32859911
AllCCS	[M+H-H2O]+	274.0	32859911
AllCCS	[M+NH4]+	274.6	32859911
AllCCS	[M+Na]+	274.6	32859911
AllCCS	[M-H]-	261.7	32859911
AllCCS	[M+Na-2H]-	266.2	32859911
AllCCS	[M+HCOO]-	271.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE(16:0/15:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC	4378.9	Standard polar	33892256
PE(16:0/15:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC	4308.0	Standard non polar	33892256
PE(16:0/15:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC	4802.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE(16:0/15:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4677.1	Semi standard non polar	33892256
PE(16:0/15:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4312.3	Standard non polar	33892256
PE(16:0/15:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	6732.3	Standard polar	33892256
PE(16:0/15:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4755.1	Semi standard non polar	33892256
PE(16:0/15:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4483.0	Standard non polar	33892256
PE(16:0/15:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	6523.3	Standard polar	33892256
PE(16:0/15:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4692.3	Semi standard non polar	33892256
PE(16:0/15:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4439.7	Standard non polar	33892256
PE(16:0/15:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	5431.9	Standard polar	33892256
PE(16:0/15:0),2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	5043.2	Semi standard non polar	33892256
PE(16:0/15:0),2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4477.9	Standard non polar	33892256
PE(16:0/15:0),2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	6110.6	Standard polar	33892256
PE(16:0/15:0),3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	5055.4	Semi standard non polar	33892256
PE(16:0/15:0),3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	4471.1	Standard non polar	33892256
PE(16:0/15:0),3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCC	5208.8	Standard polar	33892256
PE(16:0/15:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC	5001.4	Semi standard non polar	33892256
PE(16:0/15:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC	4390.0	Standard non polar	33892256
PE(16:0/15:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC	6663.9	Standard polar	33892256
PE(16:0/15:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC	5034.7	Semi standard non polar	33892256
PE(16:0/15:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC	4577.1	Standard non polar	33892256
PE(16:0/15:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCC	6388.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PE(16:0/15:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 10V, Negative-QTOF	splash10-004i-0030009000-2e7b4fd48c729f01887f	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 20V, Negative-QTOF	splash10-004i-0030009000-2e7b4fd48c729f01887f	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 40V, Negative-QTOF	splash10-0a6x-0190303000-25a16e6f17da83b2bb59	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 10V, Positive-QTOF	splash10-004i-0000019000-cf95ae3e34807d46f063	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 20V, Positive-QTOF	splash10-002r-0011697000-aaedff23c3ef0a787cc0	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 40V, Positive-QTOF	splash10-000i-0011693000-2a3db9e95372c282f816	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 10V, Positive-QTOF	splash10-004i-0000019000-29f77dc8e329c7d2407a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 20V, Positive-QTOF	splash10-002r-0011697000-8f847250a004a37a53b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 40V, Positive-QTOF	splash10-000i-0011693000-74dca1db6a584a28c108	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 10V, Positive-QTOF	splash10-0udi-0000010900-547dcf6e18520c23c516	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 20V, Positive-QTOF	splash10-0zfr-0000022900-38b6aed280b01a5bf402	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 40V, Positive-QTOF	splash10-0a4i-0100319100-67866df96402508d1ff1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 10V, Negative-QTOF	splash10-004i-0030009000-b7f68504626daaef6ac5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 20V, Negative-QTOF	splash10-004i-0030009000-b7f68504626daaef6ac5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(16:0/15:0) 40V, Negative-QTOF	splash10-0a6x-0190303000-24a1fbf3605a22267c9a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

All Tissues
Brain

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(16:0/15:0)		Not Available
Phosphatidylethanolamine Biosynthesis PE(16:0/15:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.159 +/- 0.116 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	1.867 +/- 1.320 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Calculated using MetaboAnalyst

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB026112

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52924926

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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

Showing metabocard for PE(16:0/15:0) (HMDB0008922)

MOL for HMDB0008922 (PE(16:0/15:0))

3D MOL for HMDB0008922 (PE(16:0/15:0))

3D SDF for HMDB0008922 (PE(16:0/15:0))

3D-SDF for HMDB0008922 (PE(16:0/15:0))

PDB for HMDB0008922 (PE(16:0/15:0))

3D PDB for HMDB0008922 (PE(16:0/15:0))

SMILES for HMDB0008922 (PE(16:0/15:0))

INCHI for HMDB0008922 (PE(16:0/15:0))

Structure for HMDB0008922 (PE(16:0/15:0))

3D Structure for HMDB0008922 (PE(16:0/15:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes