Jump To Section:

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

2014-04-11 22:03:00 UTC

Update Date

2022-11-30 19:11:53 UTC

HMDB ID

HMDB0061528

Secondary Accession Numbers

HMDB61528

Metabolite Identification

Common Name

PE(MonoMe(11,5)/DiMe(9,3))

Description

PE(MonoMe(11,5)/DiMe(9,3)) 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(MonoMe(11,5)/DiMe(9,3)), in particular, consists of one chain of 12,15-epoxy-13-methyleicosa-12,14-dienoic at the C-1 position and one chain of 10,13-epoxy-11-methylhexadeca-10,12-dienoic acid at the C-2 position. The 12,15-epoxy-13-methyleicosa-12,14-dienoic moiety is derived from fish oil, while the 10,13-epoxy-11-methylhexadeca-10,12-dienoic acid moiety is derived from fish oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.

Structure

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

1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-10,13-epoxy-11-methylhexadeca-10,12-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023512D          

 57 58  0  0  1  0            999 V2000
    7.7741  -19.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -19.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -19.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -18.4769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -17.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -16.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6307  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -16.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -15.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436  -17.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306  -17.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506  -17.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862  -18.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111  -16.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890  -17.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739  -17.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944  -17.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -16.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -17.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906  -15.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775  -14.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331  -14.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101  -15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580  -16.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305  -15.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4866  -16.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  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  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 48 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0061528
     RDKit          3D
PE(MonoMe(11,5)/DiMe(9,3))
132133  0  0  0  0  0  0  0  0999 V2000
    8.3014    4.9393   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654    5.0777    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878    4.4764    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822    3.0108   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713    2.3253   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1588    0.9099   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165   -0.0973   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043   -1.2455   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927   -2.5760   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -0.8659   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450   -1.7004   -3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -2.0928   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -1.0609   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    0.0040   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.4346   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.2317   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -1.7160    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -2.5130    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.9057    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.1794    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.8614    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.2010    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.2575    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.0061    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.3415    1.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5205   -2.1039   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -3.4374   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -4.1065   -1.7445 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5239   -3.6146   -2.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -3.5980   -2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -5.7868   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -6.1825   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -7.7073   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -8.2285   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -1.3558    1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.9355    2.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -2.4409    3.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -1.9946    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -0.7233    4.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.4337    3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.0716    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128   -0.2945    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605   -0.6370    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8469    0.4821    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3942    1.6628    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8261    2.7844    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0590    3.0942    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380    4.1371   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4178    4.6940   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7743    4.1380   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7674    4.4630   -3.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591    4.5525   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4127    5.6904   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0364    3.6781   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667    3.7314   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999    0.4378   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    4.0066    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    4.7636   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    5.8239   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474    4.5287    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    6.1423    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854    4.9487   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    4.5587    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    2.8912   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786    2.4771    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    2.8396   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4285    2.3023   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424   -0.0745    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0095   -3.2551   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076   -3.0315   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   -2.3968    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480   -2.6700   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -1.2738   -4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.8301   -3.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -2.7803   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.5252   -2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.5173   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.8338   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    0.5601   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    0.5072    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -0.9120   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.6985   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -2.1362   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -0.8369    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -2.3736    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -3.3587    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -3.1543    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -2.7643    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.2906    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.7916   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.1371    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.5282   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.6842    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -1.9022    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.5987   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -2.1056   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -4.2571   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -5.7085    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -5.8799   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -8.0707    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -8.0213   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -7.5834   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -9.1620   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -2.3591    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.7826    4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.7957    4.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -0.4175    4.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.6665    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    1.3222    3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094    0.9085    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -0.7949    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338    0.4455    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   -1.2364    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4178   -0.9510    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842   -1.5151    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    0.8352    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6521    0.1521    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467    1.2807    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6004    2.0072    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2663    5.8099   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2187    4.5241   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8191    4.3841   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7980    2.9974   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1682    4.1835   -4.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8304    3.8972   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5611    5.5522   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825    6.2546   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029    5.4165   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2279    6.4575   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521    2.9674   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    4.7072   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    3.4236    0.9525 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 25 35  1  0
 35 36  1  0
 36 37  2  0
 36 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
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 48 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 10 56  1  0
 56  6  1  0
 54 46  2  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  7 68  1  0
  9 69  1  0
  9 70  1  0
  9 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  1
 26 95  1  0
 26 96  1  0
 30 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 51126  1  0
 53127  1  0
 53128  1  0
 53129  1  0
 55130  1  0
 55131  1  0
 55132  1  0
M  END

1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-10,13-epoxy-11-methylhexadeca-10,12-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023512D          

 57 58  0  0  1  0            999 V2000
    7.7741  -19.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -19.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -19.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -18.4769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -17.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -16.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6307  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -16.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -15.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436  -17.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306  -17.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506  -17.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862  -18.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111  -16.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890  -17.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739  -17.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944  -17.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -16.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -17.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906  -15.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775  -14.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331  -14.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101  -15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580  -16.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305  -15.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4866  -16.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  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  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 48 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061528

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1

> <INCHI_KEY>
PEJQCWSFWGGXSW-LDLOPFEMSA-N

> <FORMULA>
C44H76NO10P

> <MOLECULAR_WEIGHT>
810.0487

> <EXACT_MASS>
809.520684169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.4389665104326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
10.844221284393807

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688283988772953

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362486

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
223.1487000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061528
     RDKit          3D
PE(MonoMe(11,5)/DiMe(9,3))
132133  0  0  0  0  0  0  0  0999 V2000
    8.3014    4.9393   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654    5.0777    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878    4.4764    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822    3.0108   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713    2.3253   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1588    0.9099   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165   -0.0973   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043   -1.2455   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927   -2.5760   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -0.8659   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450   -1.7004   -3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -2.0928   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -1.0609   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    0.0040   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.4346   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.2317   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -1.7160    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -2.5130    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.9057    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.1794    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.8614    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.2010    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.2575    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.0061    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.3415    1.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5205   -2.1039   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -3.4374   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -4.1065   -1.7445 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5239   -3.6146   -2.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -3.5980   -2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -5.7868   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -6.1825   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -7.7073   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -8.2285   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -1.3558    1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.9355    2.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -2.4409    3.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -1.9946    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -0.7233    4.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.4337    3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.0716    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128   -0.2945    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605   -0.6370    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8469    0.4821    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3942    1.6628    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8261    2.7844    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0590    3.0942    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380    4.1371   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4178    4.6940   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7743    4.1380   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7674    4.4630   -3.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591    4.5525   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4127    5.6904   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0364    3.6781   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667    3.7314   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999    0.4378   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    4.0066    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    4.7636   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    5.8239   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474    4.5287    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    6.1423    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854    4.9487   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    4.5587    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    2.8912   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786    2.4771    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    2.8396   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4285    2.3023   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424   -0.0745    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0095   -3.2551   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076   -3.0315   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   -2.3968    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480   -2.6700   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -1.2738   -4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.8301   -3.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -2.7803   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.5252   -2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.5173   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.8338   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    0.5601   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    0.5072    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -0.9120   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.6985   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -2.1362   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -0.8369    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -2.3736    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -3.3587    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -3.1543    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -2.7643    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.2906    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.7916   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.1371    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.5282   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.6842    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -1.9022    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.5987   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -2.1056   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -4.2571   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -5.7085    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -5.8799   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -8.0707    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -8.0213   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -7.5834   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -9.1620   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -2.3591    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.7826    4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.7957    4.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -0.4175    4.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.6665    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    1.3222    3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094    0.9085    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -0.7949    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338    0.4455    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   -1.2364    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4178   -0.9510    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842   -1.5151    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    0.8352    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6521    0.1521    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467    1.2807    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6004    2.0072    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2663    5.8099   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2187    4.5241   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8191    4.3841   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7980    2.9974   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1682    4.1835   -4.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8304    3.8972   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5611    5.5522   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825    6.2546   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029    5.4165   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2279    6.4575   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521    2.9674   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    4.7072   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    3.4236    0.9525 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 25 35  1  0
 35 36  1  0
 36 37  2  0
 36 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
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 48 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 10 56  1  0
 56  6  1  0
 54 46  2  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  7 68  1  0
  9 69  1  0
  9 70  1  0
  9 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  1
 26 95  1  0
 26 96  1  0
 30 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 51126  1  0
 53127  1  0
 53128  1  0
 53129  1  0
 55130  1  0
 55131  1  0
 55132  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-10,1
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  N   UNK     0      14.512 -36.800   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.178 -36.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.844 -36.800   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.511 -36.030   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      10.511 -34.490   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       8.971 -34.490   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.051 -34.490   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.511 -32.950   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.844 -32.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.844 -30.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.511 -29.870   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.177 -30.640   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.843 -29.870   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.843 -28.330   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.510 -30.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.176 -29.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.842 -30.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.509 -29.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.175 -30.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.159 -29.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.492 -30.640   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.826 -29.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.160 -30.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.493 -29.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.827 -30.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.988 -32.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.844 -33.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.494 -32.492   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -9.121 -33.899   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -9.264 -31.158   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.234 -30.014   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.796 -30.997   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.701 -32.243   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.233 -32.082   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.138 -33.328   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.670 -33.167   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.178 -29.870   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.512 -30.640   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.512 -32.180   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.845 -29.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.179 -30.640   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.513 -29.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.846 -30.640   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.180 -29.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.514 -30.640   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.847 -29.870   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.181 -30.640   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.515 -29.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.676 -28.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.531 -27.308   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.182 -28.018   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.808 -26.612   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.952 -29.352   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      27.922 -30.497   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      30.484 -29.513   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.110 -30.920   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.642 -31.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   25                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   10   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   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   54                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53   48                                                       
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

COMPND    HMDB0061528
HETATM    1  C1  UNL     1       8.301   4.939  -0.271  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.465   5.078   0.682  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.688   4.476   0.035  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.382   3.011  -0.242  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.571   2.325  -0.884  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.159   0.910  -1.107  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.317  -0.097  -0.202  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.804  -1.246  -0.803  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.793  -2.576  -0.160  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.361  -0.866  -2.045  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.745  -1.700  -3.054  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.321  -2.093  -2.879  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.278  -1.061  -2.870  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.282   0.004  -1.846  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.223  -0.435  -0.428  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.948  -1.232  -0.177  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.894  -1.716   1.233  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.697  -2.513   1.541  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.386  -1.906   1.589  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.745  -1.179   0.467  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.337  -0.861   0.976  1.00  0.00           C  
HETATM   22  O1  UNL     1       1.102  -1.201   2.157  1.00  0.00           O  
HETATM   23  O2  UNL     1       0.370  -0.258   0.228  1.00  0.00           O  
HETATM   24  C22 UNL     1      -0.958  -0.006   0.744  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.555  -1.341   1.000  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.520  -2.104  -0.312  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.888  -3.437  -0.172  1.00  0.00           O  
HETATM   28  P1  UNL     1      -1.788  -4.106  -1.744  1.00  0.00           P  
HETATM   29  O4  UNL     1      -0.524  -3.615  -2.414  1.00  0.00           O  
HETATM   30  O5  UNL     1      -3.093  -3.598  -2.685  1.00  0.00           O  
HETATM   31  O6  UNL     1      -1.778  -5.787  -1.554  1.00  0.00           O  
HETATM   32  C25 UNL     1      -2.483  -6.183  -0.438  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.384  -7.707  -0.385  1.00  0.00           C  
HETATM   34  N1  UNL     1      -2.967  -8.229  -1.597  1.00  0.00           N  
HETATM   35  O7  UNL     1      -2.856  -1.356   1.565  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.121  -1.935   2.772  1.00  0.00           C  
HETATM   37  O8  UNL     1      -2.098  -2.441   3.355  1.00  0.00           O  
HETATM   38  C28 UNL     1      -4.447  -1.995   3.375  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.874  -0.723   4.004  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.054   0.434   3.054  1.00  0.00           C  
HETATM   41  C31 UNL     1      -6.121   0.072   2.015  1.00  0.00           C  
HETATM   42  C32 UNL     1      -7.413  -0.295   2.689  1.00  0.00           C  
HETATM   43  C33 UNL     1      -8.460  -0.637   1.688  1.00  0.00           C  
HETATM   44  C34 UNL     1      -8.847   0.482   0.759  1.00  0.00           C  
HETATM   45  C35 UNL     1      -9.394   1.663   1.536  1.00  0.00           C  
HETATM   46  C36 UNL     1      -9.826   2.784   0.628  1.00  0.00           C  
HETATM   47  O9  UNL     1     -11.059   3.094   0.335  1.00  0.00           O  
HETATM   48  C37 UNL     1     -11.138   4.137  -0.494  1.00  0.00           C  
HETATM   49  C38 UNL     1     -12.418   4.694  -0.992  1.00  0.00           C  
HETATM   50  C39 UNL     1     -12.774   4.138  -2.318  1.00  0.00           C  
HETATM   51  C40 UNL     1     -11.767   4.463  -3.369  1.00  0.00           C  
HETATM   52  C41 UNL     1      -9.859   4.553  -0.772  1.00  0.00           C  
HETATM   53  C42 UNL     1      -9.413   5.690  -1.611  1.00  0.00           C  
HETATM   54  C43 UNL     1      -9.036   3.678  -0.049  1.00  0.00           C  
HETATM   55  C44 UNL     1      -7.567   3.731  -0.044  1.00  0.00           C  
HETATM   56  O10 UNL     1      10.600   0.438  -2.173  1.00  0.00           O  
HETATM   57  H1  UNL     1       7.766   4.007   0.024  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.708   4.764  -1.286  1.00  0.00           H  
HETATM   59  H3  UNL     1       7.627   5.824  -0.250  1.00  0.00           H  
HETATM   60  H4  UNL     1       9.247   4.529   1.638  1.00  0.00           H  
HETATM   61  H5  UNL     1       9.692   6.142   0.909  1.00  0.00           H  
HETATM   62  H6  UNL     1      10.785   4.949  -0.974  1.00  0.00           H  
HETATM   63  H7  UNL     1      11.602   4.559   0.640  1.00  0.00           H  
HETATM   64  H8  UNL     1       9.527   2.891  -0.909  1.00  0.00           H  
HETATM   65  H9  UNL     1      10.179   2.477   0.706  1.00  0.00           H  
HETATM   66  H10 UNL     1      11.852   2.840  -1.805  1.00  0.00           H  
HETATM   67  H11 UNL     1      12.428   2.302  -0.158  1.00  0.00           H  
HETATM   68  H12 UNL     1      11.742  -0.075   0.790  1.00  0.00           H  
HETATM   69  H13 UNL     1      10.009  -3.255  -0.480  1.00  0.00           H  
HETATM   70  H14 UNL     1      11.808  -3.031  -0.182  1.00  0.00           H  
HETATM   71  H15 UNL     1      10.605  -2.397   0.943  1.00  0.00           H  
HETATM   72  H16 UNL     1      10.348  -2.670  -3.133  1.00  0.00           H  
HETATM   73  H17 UNL     1       9.892  -1.274  -4.102  1.00  0.00           H  
HETATM   74  H18 UNL     1       8.118  -2.830  -3.736  1.00  0.00           H  
HETATM   75  H19 UNL     1       8.275  -2.780  -1.992  1.00  0.00           H  
HETATM   76  H20 UNL     1       6.240  -1.525  -2.963  1.00  0.00           H  
HETATM   77  H21 UNL     1       7.356  -0.517  -3.873  1.00  0.00           H  
HETATM   78  H22 UNL     1       8.007   0.834  -2.028  1.00  0.00           H  
HETATM   79  H23 UNL     1       6.279   0.560  -2.010  1.00  0.00           H  
HETATM   80  H24 UNL     1       7.075   0.507   0.182  1.00  0.00           H  
HETATM   81  H25 UNL     1       8.100  -0.912  -0.008  1.00  0.00           H  
HETATM   82  H26 UNL     1       5.062  -0.699  -0.464  1.00  0.00           H  
HETATM   83  H27 UNL     1       6.049  -2.136  -0.827  1.00  0.00           H  
HETATM   84  H28 UNL     1       6.025  -0.837   1.940  1.00  0.00           H  
HETATM   85  H29 UNL     1       6.827  -2.374   1.350  1.00  0.00           H  
HETATM   86  H30 UNL     1       4.698  -3.359   0.748  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.886  -3.154   2.493  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.640  -2.764   1.835  1.00  0.00           H  
HETATM   89  H33 UNL     1       3.241  -1.291   2.571  1.00  0.00           H  
HETATM   90  H34 UNL     1       2.706  -1.792  -0.429  1.00  0.00           H  
HETATM   91  H35 UNL     1       3.137  -0.137   0.298  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.468   0.528  -0.112  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.929   0.684   1.601  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.914  -1.902   1.699  1.00  0.00           H  
HETATM   95  H39 UNL     1      -2.078  -1.599  -1.128  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.444  -2.106  -0.636  1.00  0.00           H  
HETATM   97  H41 UNL     1      -3.848  -4.257  -2.694  1.00  0.00           H  
HETATM   98  H42 UNL     1      -2.056  -5.709   0.464  1.00  0.00           H  
HETATM   99  H43 UNL     1      -3.554  -5.880  -0.553  1.00  0.00           H  
HETATM  100  H44 UNL     1      -2.856  -8.071   0.533  1.00  0.00           H  
HETATM  101  H45 UNL     1      -1.311  -8.021  -0.357  1.00  0.00           H  
HETATM  102  H46 UNL     1      -2.862  -7.583  -2.409  1.00  0.00           H  
HETATM  103  H47 UNL     1      -2.597  -9.162  -1.860  1.00  0.00           H  
HETATM  104  H48 UNL     1      -5.170  -2.359   2.602  1.00  0.00           H  
HETATM  105  H49 UNL     1      -4.449  -2.783   4.178  1.00  0.00           H  
HETATM  106  H50 UNL     1      -5.787  -0.796   4.630  1.00  0.00           H  
HETATM  107  H51 UNL     1      -4.049  -0.418   4.707  1.00  0.00           H  
HETATM  108  H52 UNL     1      -4.135   0.666   2.484  1.00  0.00           H  
HETATM  109  H53 UNL     1      -5.324   1.322   3.642  1.00  0.00           H  
HETATM  110  H54 UNL     1      -6.209   0.909   1.319  1.00  0.00           H  
HETATM  111  H55 UNL     1      -5.738  -0.795   1.453  1.00  0.00           H  
HETATM  112  H56 UNL     1      -7.734   0.446   3.439  1.00  0.00           H  
HETATM  113  H57 UNL     1      -7.210  -1.236   3.283  1.00  0.00           H  
HETATM  114  H58 UNL     1      -9.418  -0.951   2.202  1.00  0.00           H  
HETATM  115  H59 UNL     1      -8.184  -1.515   1.067  1.00  0.00           H  
HETATM  116  H60 UNL     1      -8.003   0.835   0.150  1.00  0.00           H  
HETATM  117  H61 UNL     1      -9.652   0.152   0.071  1.00  0.00           H  
HETATM  118  H62 UNL     1     -10.247   1.281   2.118  1.00  0.00           H  
HETATM  119  H63 UNL     1      -8.600   2.007   2.222  1.00  0.00           H  
HETATM  120  H64 UNL     1     -12.266   5.810  -1.027  1.00  0.00           H  
HETATM  121  H65 UNL     1     -13.219   4.524  -0.221  1.00  0.00           H  
HETATM  122  H66 UNL     1     -13.819   4.384  -2.635  1.00  0.00           H  
HETATM  123  H67 UNL     1     -12.798   2.997  -2.268  1.00  0.00           H  
HETATM  124  H68 UNL     1     -12.168   4.184  -4.403  1.00  0.00           H  
HETATM  125  H69 UNL     1     -10.830   3.897  -3.292  1.00  0.00           H  
HETATM  126  H70 UNL     1     -11.561   5.552  -3.438  1.00  0.00           H  
HETATM  127  H71 UNL     1      -8.582   6.255  -1.082  1.00  0.00           H  
HETATM  128  H72 UNL     1      -9.003   5.417  -2.582  1.00  0.00           H  
HETATM  129  H73 UNL     1     -10.228   6.457  -1.685  1.00  0.00           H  
HETATM  130  H74 UNL     1      -7.152   2.967  -0.769  1.00  0.00           H  
HETATM  131  H75 UNL     1      -7.173   4.707  -0.395  1.00  0.00           H  
HETATM  132  H76 UNL     1      -7.199   3.424   0.952  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7    7   56
CONECT    7    8   68
CONECT    8    9   10   10
CONECT    9   69   70   71
CONECT   10   11   56
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   92   93
CONECT   25   26   35   94
CONECT   26   27   95   96
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   97
CONECT   31   32
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34  102  103
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47   54   54
CONECT   47   48
CONECT   48   49   52   52
CONECT   49   50  120  121
CONECT   50   51  122  123
CONECT   51  124  125  126
CONECT   52   53   54
CONECT   53  127  128  129
CONECT   54   55
CONECT   55  130  131  132
END

HMDB0061528
     RDKit          3D
PE(MonoMe(11,5)/DiMe(9,3))
132133  0  0  0  0  0  0  0  0999 V2000
    8.3014    4.9393   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654    5.0777    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6878    4.4764    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822    3.0108   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5713    2.3253   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1588    0.9099   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165   -0.0973   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043   -1.2455   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7927   -2.5760   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -0.8659   -2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450   -1.7004   -3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -2.0928   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776   -1.0609   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    0.0040   -1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235   -0.4346   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.2317   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -1.7160    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -2.5130    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -1.9057    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.1794    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -0.8614    0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.2010    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -0.2575    0.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582   -0.0061    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -1.3415    1.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5205   -2.1039   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876   -3.4374   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -4.1065   -1.7445 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5239   -3.6146   -2.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -3.5980   -2.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -5.7868   -1.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -6.1825   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -7.7073   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -8.2285   -1.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -1.3558    1.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.9355    2.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -2.4409    3.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -1.9946    3.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -0.7233    4.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.4337    3.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    0.0716    2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4128   -0.2945    2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605   -0.6370    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8469    0.4821    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3942    1.6628    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8261    2.7844    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0590    3.0942    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1380    4.1371   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4178    4.6940   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7743    4.1380   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7674    4.4630   -3.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8591    4.5525   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4127    5.6904   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0364    3.6781   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5667    3.7314   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5999    0.4378   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7656    4.0066    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    4.7636   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    5.8239   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474    4.5287    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6924    6.1423    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854    4.9487   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6018    4.5587    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269    2.8912   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786    2.4771    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    2.8396   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4285    2.3023   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7424   -0.0745    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0095   -3.2551   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8076   -3.0315   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045   -2.3968    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480   -2.6700   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8916   -1.2738   -4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180   -2.8301   -3.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2754   -2.7803   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401   -1.5252   -2.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.5173   -3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.8338   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2787    0.5601   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751    0.5072    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -0.9120   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -0.6985   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -2.1362   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -0.8369    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   -2.3736    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -3.3587    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857   -3.1543    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -2.7643    1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.2906    2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.7916   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.1371    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.5282   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.6842    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -1.9022    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.5987   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -2.1056   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -4.2571   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -5.7085    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -5.8799   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -8.0707    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -8.0213   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -7.5834   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -9.1620   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -2.3591    2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -2.7826    4.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.7957    4.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0491   -0.4175    4.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.6665    2.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    1.3222    3.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094    0.9085    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -0.7949    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7338    0.4455    3.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2096   -1.2364    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4178   -0.9510    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842   -1.5151    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032    0.8352    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6521    0.1521    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2467    1.2807    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6004    2.0072    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2663    5.8099   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2187    4.5241   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8191    4.3841   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7980    2.9974   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1682    4.1835   -4.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8304    3.8972   -3.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5611    5.5522   -3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825    6.2546   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0029    5.4165   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2279    6.4575   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521    2.9674   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1733    4.7072   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    3.4236    0.9525 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 25 35  1  0
 35 36  1  0
 36 37  2  0
 36 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
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 48 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 10 56  1  0
 56  6  1  0
 54 46  2  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  7 68  1  0
  9 69  1  0
  9 70  1  0
  9 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 24 92  1  0
 24 93  1  0
 25 94  1  1
 26 95  1  0
 26 96  1  0
 30 97  1  0
 32 98  1  0
 32 99  1  0
 33100  1  0
 33101  1  0
 34102  1  0
 34103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 49120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 51125  1  0
 51126  1  0
 53127  1  0
 53128  1  0
 53129  1  0
 55130  1  0
 55131  1  0
 55132  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PE(MonoMe(11,5)/DiMe(9,3))	SMPDB
Phosphatidylethanolamine(11M5/9D3)	SMPDB
Phosphatidylethanolamine(MonoMe(11,5)/DiMe(9,3))	SMPDB
PE(11M5/9D3)	SMPDB

Chemical Formula

C₄₄H₇₆NO₁₀P

Average Molecular Weight

810.0487

Monoisotopic Molecular Weight

809.520684169

IUPAC Name

(2-aminoethoxy)[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C

InChI Identifier

InChI=1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1

InChI Key

PEJQCWSFWGGXSW-LDLOPFEMSA-N

Chemical Taxonomy

Description

This compound 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
Furanoid fatty acid
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Heteroaromatic compound
Furan
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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: HMDB0061528)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0061528)

golgi apparatus membrane (HMDB: HMDB0061528)
cell membrane (HMDB: HMDB0061528)

Cell

All cells and tissues (HMDB: HMDB0061528)

Tissue substructure

All tissues (HMDB: HMDB0061528)

Biofluid or Excreta

Blood (HMDB: HMDB0061528)

Brain (HMDB: HMDB0061528)
Cell membrane (HMDB: HMDB0061528)
Intracellular membrane (HMDB: HMDB0061528)
Nervous system (HMDB: HMDB0061528)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0061528)

Source

Endogenous

Endogenous (HMDB: HMDB0061528)

Animal

Animal (HMDB: HMDB0061528)

Exogenous

Food

Food (HMDB: HMDB0061528)

Animal origin

Bovine

Swine

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

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
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)

Venison

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

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	0.0028 g/L	ALOGPS
logP	7.06	ALOGPS
logP	10.84	ChemAxon
logS	-5.5	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	160.66 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	223.15 m³·mol⁻¹	ChemAxon
Polarizability	96.44 Å³	ChemAxon
Number of Rings	2	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]+	291.718	31661259
DarkChem	[M-H]-	281.012	31661259
DeepCCS	[M+H]+	283.426	30932474
DeepCCS	[M-H]-	281.447	30932474
DeepCCS	[M-2H]-	314.686	30932474
DeepCCS	[M+Na]+	289.166	30932474
AllCCS	[M+H]+	270.2	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	270.3	32859911
AllCCS	[M+Na]+	270.3	32859911
AllCCS	[M-H]-	264.0	32859911
AllCCS	[M+Na-2H]-	271.1	32859911
AllCCS	[M+HCOO]-	278.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE(MonoMe(11,5)/DiMe(9,3))	[H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C	5386.5	Standard polar	33892256
PE(MonoMe(11,5)/DiMe(9,3))	[H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C	5103.3	Standard non polar	33892256
PE(MonoMe(11,5)/DiMe(9,3))	[H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)=C1C	5479.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE(MonoMe(11,5)/DiMe(9,3)),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	5690.6	Semi standard non polar	33892256
PE(MonoMe(11,5)/DiMe(9,3)),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	4714.9	Standard non polar	33892256
PE(MonoMe(11,5)/DiMe(9,3)),1TMS,isomer #1	CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	7813.1	Standard polar	33892256
PE(MonoMe(11,5)/DiMe(9,3)),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	5771.7	Semi standard non polar	33892256
PE(MonoMe(11,5)/DiMe(9,3)),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	4891.1	Standard non polar	33892256
PE(MonoMe(11,5)/DiMe(9,3)),1TMS,isomer #2	CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1	7526.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 10V, Negative-QTOF	splash10-0a4i-0011000090-d148091b5a81d65d7931	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 20V, Negative-QTOF	splash10-0a4i-0011000090-d148091b5a81d65d7931	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 40V, Negative-QTOF	splash10-052o-0399330060-d1d018f0aea57f05b703	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 10V, Positive-QTOF	splash10-001i-0000001090-cc84df93916bdace2316	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 20V, Positive-QTOF	splash10-001i-0000002290-34c78abd942ca6a9af14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 40V, Positive-QTOF	splash10-000i-0100301910-f2ec819f75be0fad0b3c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 10V, Positive-QTOF	splash10-03di-0000001190-285a1ed51bdd3e55efa8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 20V, Positive-QTOF	splash10-02t9-0003339160-bebd2e217b9b023d07d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE(MonoMe(11,5)/DiMe(9,3)) 40V, Positive-QTOF	splash10-014i-0003339110-004552d898d39e61eb96	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(11M5/9D3)		Not Available
Phosphatidylethanolamine Biosynthesis PE(11M5/9D3)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

Not Available

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

Not Available

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

Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..
The AOCS Lipid Library [Link]

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(MonoMe(11,5)/DiMe(9,3)) (HMDB0061528)

MOL for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

3D MOL for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

3D SDF for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

3D-SDF for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

PDB for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

3D PDB for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

SMILES for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

INCHI for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

Structure for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

3D Structure for HMDB0061528 (PE(MonoMe(11,5)/DiMe(9,3)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

Enzymes