MiMeDB: Showing metabocard for PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) (MMDBc0047619)

Microbial

Human

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:34:28 UTC

Update Date

2022-09-01 01:47:16 UTC

Metabolite ID

MMDBc0047619

Metabolite Identification

Common Name

PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Description

PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)), in particular, consists of two 5Z,8Z,11Z,14Z-eicosatetraenoyl chain at positions C-1 and C2. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.

Structure

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

PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
  Mrv1652309151723572D          

 57 56  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2545   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0013   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7481   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0666   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1030    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3889    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6748    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8498    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1357    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4215    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5965    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8824    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1683    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3434    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6292    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9151    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2010    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7727    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0112976
     RDKit          3D
PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -2.0832    0.5748   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.4522   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.1975   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -1.1555   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.1802    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.1561    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1717    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -3.5092    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.6289    3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.9044    4.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -1.8039    4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.4914    4.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.0150    5.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.6547    6.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.1474    5.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.0391    5.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -1.2105    4.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -0.5797    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    0.3383    2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    1.0217    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    2.0898    1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    0.5759    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.1137   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    2.4974   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    2.9132   -2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    2.0237   -3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    2.4227   -5.1459 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9516    2.5678   -5.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    3.8826   -5.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.2407   -6.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0421   -5.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.1209   -6.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -1.0727   -7.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -2.1817   -8.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    2.4927   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    3.3939    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    4.2300    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.5248    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    4.8560    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    5.1135    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    4.2311    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.4239    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    3.2313    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.7600    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.0119    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598    1.5401    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566    1.4725    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    1.0290    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    0.3912   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -0.9606   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -2.0760   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -2.3109   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -3.0635   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -4.3927   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -5.2747   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -5.5064    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.2692   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.1509   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.0659   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.4026   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.4687   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    0.8243   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.1563   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.9034   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -2.1910   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.1706    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.4074    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -1.9869    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -3.8114    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.8214    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.5723    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -4.4484    3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -3.2521    5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.7051    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1852    4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.2752    4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.1160    5.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -1.6109    5.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.8301    7.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.0982    6.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.7050    5.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -1.8261    4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.8003    4.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.3747    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    0.0306    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.1055    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.1461    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    1.1667   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4366   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    3.2156   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    3.9100   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    3.0159   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    4.2667   -6.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.1911   -5.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.1390   -4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -1.1827   -6.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.0927   -6.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.2029   -8.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -2.2143   -9.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.1669   -8.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -2.1563   -8.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.6796    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    3.4929   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    5.6948    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    5.0057    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.1234    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    6.2020    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    4.2903    3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    2.8096    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    3.7889    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    3.5859    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.2552    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -0.0798    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    2.5350    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.8689    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654    1.9232    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    1.1216    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.3928   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600    1.0534   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.9561   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -3.0157   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -2.8473    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -1.3341   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -2.4813   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -3.2984   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -4.3155   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -4.9101   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -6.2456   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -4.7990    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -5.3105   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -6.5651    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -4.7934    0.9349 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 24 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  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  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
  6 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 29 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 34101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 48117  1  0
 49118  1  0
 49119  1  0
 50120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 54126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 56132  1  0
M  END

PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
  Mrv1652309151723572D          

 57 56  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2545   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0013   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7481   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0666   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6384   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1030    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3889    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6748    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8498    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1357    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4215    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5965    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8824    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1683    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3434    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6292    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9151    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2010    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7727    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047619

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24-27,30-33,44,47H,4-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-

> <INCHI_KEY>
MPTMTOMJDUSOGW-UUYLMBBPSA-N

> <FORMULA>
C46H76NO8P

> <MOLECULAR_WEIGHT>
802.087

> <EXACT_MASS>
801.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.50437422889709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
11.33577357410723

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131735546

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
241.51930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0112976
     RDKit          3D
PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -2.0832    0.5748   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.4522   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.1975   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -1.1555   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.1802    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.1561    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1717    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -3.5092    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.6289    3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.9044    4.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -1.8039    4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.4914    4.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.0150    5.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.6547    6.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.1474    5.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.0391    5.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -1.2105    4.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -0.5797    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    0.3383    2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    1.0217    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    2.0898    1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    0.5759    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.1137   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    2.4974   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    2.9132   -2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    2.0237   -3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    2.4227   -5.1459 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9516    2.5678   -5.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    3.8826   -5.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.2407   -6.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0421   -5.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.1209   -6.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -1.0727   -7.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -2.1817   -8.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    2.4927   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    3.3939    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    4.2300    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.5248    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    4.8560    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    5.1135    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    4.2311    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.4239    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    3.2313    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.7600    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.0119    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598    1.5401    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566    1.4725    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    1.0290    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    0.3912   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -0.9606   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -2.0760   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -2.3109   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -3.0635   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -4.3927   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -5.2747   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -5.5064    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.2692   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.1509   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.0659   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.4026   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.4687   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    0.8243   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.1563   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.9034   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -2.1910   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.1706    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.4074    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -1.9869    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -3.8114    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.8214    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.5723    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -4.4484    3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -3.2521    5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.7051    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1852    4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.2752    4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.1160    5.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -1.6109    5.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.8301    7.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.0982    6.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.7050    5.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -1.8261    4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.8003    4.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.3747    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    0.0306    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.1055    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.1461    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    1.1667   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4366   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    3.2156   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    3.9100   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    3.0159   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    4.2667   -6.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.1911   -5.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.1390   -4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -1.1827   -6.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.0927   -6.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.2029   -8.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -2.2143   -9.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.1669   -8.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -2.1563   -8.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.6796    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    3.4929   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    5.6948    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    5.0057    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.1234    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    6.2020    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    4.2903    3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    2.8096    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    3.7889    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    3.5859    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.2552    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -0.0798    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    2.5350    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.8689    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654    1.9232    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    1.1216    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.3928   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600    1.0534   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.9561   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -3.0157   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -2.8473    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -1.3341   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -2.4813   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -3.2984   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -4.3155   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -4.9101   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -6.2456   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -4.7990    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -5.3105   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -6.5651    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -4.7934    0.9349 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 24 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  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  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
  6 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 29 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 34101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 48117  1  0
 49118  1  0
 49119  1  0
 50120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 54126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 56132  1  0
M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.305  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.875  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.280  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.408  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.075  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.742  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.202  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.869  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.536  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.996  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.663  20.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.330  21.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.790  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.457  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.124  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.791  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.458  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.125  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.859  16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.526  17.711   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.193  16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.653  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      41.320  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.987  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      38.447  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.114  17.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.781  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.241  16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.908  17.711   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.575  16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.242  17.711   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.909  16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      27.576  17.711   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   16                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    2   37                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   15   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0112976
HETATM    1  C1  UNL     1      -2.083   0.575  -1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.127  -0.452  -1.281  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.271  -0.198  -1.809  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.298  -1.155  -1.341  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.498  -1.180   0.179  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.542  -2.156   0.526  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.365  -3.172   1.334  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.113  -3.509   2.038  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.325  -3.629   3.493  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.803  -2.904   4.459  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.096  -1.804   4.247  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.094  -0.491   4.787  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.007   0.015   5.533  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.190  -0.655   6.052  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.429   0.147   5.965  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.519  -0.039   5.339  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.810  -1.210   4.458  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.264  -0.580   3.098  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.185   0.338   2.648  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.589   1.022   1.390  1.00  0.00           C  
HETATM   21  O1  UNL     1       5.256   2.090   1.499  1.00  0.00           O  
HETATM   22  O2  UNL     1       4.284   0.576   0.149  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.564   1.114  -1.086  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.982   2.497  -1.234  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.120   2.913  -2.691  1.00  0.00           C  
HETATM   26  O3  UNL     1       3.442   2.024  -3.524  1.00  0.00           O  
HETATM   27  P1  UNL     1       3.552   2.423  -5.146  1.00  0.00           P  
HETATM   28  O4  UNL     1       4.952   2.568  -5.642  1.00  0.00           O  
HETATM   29  O5  UNL     1       2.720   3.883  -5.383  1.00  0.00           O  
HETATM   30  O6  UNL     1       2.738   1.241  -6.042  1.00  0.00           O  
HETATM   31  C24 UNL     1       3.121  -0.042  -5.650  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.422  -1.121  -6.407  1.00  0.00           C  
HETATM   33  N1  UNL     1       2.656  -1.073  -7.837  1.00  0.00           N  
HETATM   34  C26 UNL     1       1.918  -2.182  -8.441  1.00  0.00           C  
HETATM   35  O7  UNL     1       2.589   2.493  -0.892  1.00  0.00           O  
HETATM   36  C27 UNL     1       2.096   3.394   0.010  1.00  0.00           C  
HETATM   37  O8  UNL     1       2.945   4.230   0.481  1.00  0.00           O  
HETATM   38  C28 UNL     1       0.708   3.525   0.510  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.494   4.856   1.138  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.841   5.114   1.762  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.079   4.231   2.914  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.075   3.424   3.016  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.138   3.231   2.022  1.00  0.00           C  
HETATM   44  C34 UNL     1      -3.154   1.760   1.723  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.241   1.012   1.970  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.460   1.540   2.530  1.00  0.00           C  
HETATM   47  C37 UNL     1      -6.657   1.472   1.727  1.00  0.00           C  
HETATM   48  C38 UNL     1      -6.895   1.029   0.576  1.00  0.00           C  
HETATM   49  C39 UNL     1      -6.027   0.391  -0.415  1.00  0.00           C  
HETATM   50  C40 UNL     1      -6.567  -0.961  -0.743  1.00  0.00           C  
HETATM   51  C41 UNL     1      -5.968  -2.076  -0.636  1.00  0.00           C  
HETATM   52  C42 UNL     1      -4.596  -2.311  -0.170  1.00  0.00           C  
HETATM   53  C43 UNL     1      -3.824  -3.063  -1.273  1.00  0.00           C  
HETATM   54  C44 UNL     1      -4.473  -4.393  -1.587  1.00  0.00           C  
HETATM   55  C45 UNL     1      -4.495  -5.275  -0.340  1.00  0.00           C  
HETATM   56  C46 UNL     1      -3.058  -5.506   0.130  1.00  0.00           C  
HETATM   57  H1  UNL     1      -1.574   1.269  -2.545  1.00  0.00           H  
HETATM   58  H2  UNL     1      -2.562   1.151  -1.041  1.00  0.00           H  
HETATM   59  H3  UNL     1      -2.897   0.066  -2.429  1.00  0.00           H  
HETATM   60  H4  UNL     1      -1.194  -0.403  -0.179  1.00  0.00           H  
HETATM   61  H5  UNL     1      -1.472  -1.469  -1.615  1.00  0.00           H  
HETATM   62  H6  UNL     1       0.534   0.824  -1.459  1.00  0.00           H  
HETATM   63  H7  UNL     1       0.178  -0.156  -2.914  1.00  0.00           H  
HETATM   64  H8  UNL     1       2.255  -0.903  -1.830  1.00  0.00           H  
HETATM   65  H9  UNL     1       1.041  -2.191  -1.696  1.00  0.00           H  
HETATM   66  H10 UNL     1       1.813  -0.171   0.475  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.489  -1.407   0.577  1.00  0.00           H  
HETATM   68  H12 UNL     1       3.526  -1.987   0.039  1.00  0.00           H  
HETATM   69  H13 UNL     1       3.268  -3.811   1.473  1.00  0.00           H  
HETATM   70  H14 UNL     1       0.301  -2.821   1.775  1.00  0.00           H  
HETATM   71  H15 UNL     1       0.800  -4.572   1.677  1.00  0.00           H  
HETATM   72  H16 UNL     1       2.028  -4.448   3.823  1.00  0.00           H  
HETATM   73  H17 UNL     1       1.075  -3.252   5.494  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.400  -1.705   3.142  1.00  0.00           H  
HETATM   75  H19 UNL     1      -1.121  -2.185   4.659  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.722   0.275   4.509  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.926   1.116   5.852  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.460  -1.611   5.553  1.00  0.00           H  
HETATM   79  H23 UNL     1       2.000  -0.830   7.153  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.380   1.098   6.574  1.00  0.00           H  
HETATM   81  H25 UNL     1       5.362   0.705   5.421  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.944  -1.826   4.253  1.00  0.00           H  
HETATM   83  H27 UNL     1       5.620  -1.800   4.896  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.515  -1.375   2.396  1.00  0.00           H  
HETATM   85  H29 UNL     1       6.155   0.031   3.348  1.00  0.00           H  
HETATM   86  H30 UNL     1       3.972   1.105   3.439  1.00  0.00           H  
HETATM   87  H31 UNL     1       3.213  -0.146   2.463  1.00  0.00           H  
HETATM   88  H32 UNL     1       5.688   1.167  -1.197  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.236   0.437  -1.886  1.00  0.00           H  
HETATM   90  H34 UNL     1       4.524   3.216  -0.649  1.00  0.00           H  
HETATM   91  H35 UNL     1       3.636   3.910  -2.781  1.00  0.00           H  
HETATM   92  H36 UNL     1       5.182   3.016  -2.919  1.00  0.00           H  
HETATM   93  H37 UNL     1       2.897   4.267  -6.277  1.00  0.00           H  
HETATM   94  H38 UNL     1       4.220  -0.191  -5.739  1.00  0.00           H  
HETATM   95  H39 UNL     1       2.879  -0.139  -4.573  1.00  0.00           H  
HETATM   96  H40 UNL     1       1.337  -1.183  -6.172  1.00  0.00           H  
HETATM   97  H41 UNL     1       2.876  -2.093  -6.052  1.00  0.00           H  
HETATM   98  H42 UNL     1       2.196  -0.203  -8.208  1.00  0.00           H  
HETATM   99  H43 UNL     1       2.073  -2.214  -9.533  1.00  0.00           H  
HETATM  100  H44 UNL     1       2.300  -3.167  -8.043  1.00  0.00           H  
HETATM  101  H45 UNL     1       0.852  -2.156  -8.198  1.00  0.00           H  
HETATM  102  H46 UNL     1       0.397   2.680   1.123  1.00  0.00           H  
HETATM  103  H47 UNL     1       0.055   3.493  -0.412  1.00  0.00           H  
HETATM  104  H48 UNL     1       0.691   5.695   0.400  1.00  0.00           H  
HETATM  105  H49 UNL     1       1.304   5.006   1.916  1.00  0.00           H  
HETATM  106  H50 UNL     1      -1.614   5.123   0.995  1.00  0.00           H  
HETATM  107  H51 UNL     1      -0.838   6.202   2.135  1.00  0.00           H  
HETATM  108  H52 UNL     1      -0.313   4.290   3.753  1.00  0.00           H  
HETATM  109  H53 UNL     1      -2.156   2.810   3.931  1.00  0.00           H  
HETATM  110  H54 UNL     1      -2.959   3.789   1.056  1.00  0.00           H  
HETATM  111  H55 UNL     1      -4.075   3.586   2.460  1.00  0.00           H  
HETATM  112  H56 UNL     1      -2.298   1.255   1.309  1.00  0.00           H  
HETATM  113  H57 UNL     1      -4.162  -0.080   1.777  1.00  0.00           H  
HETATM  114  H58 UNL     1      -5.380   2.535   3.042  1.00  0.00           H  
HETATM  115  H59 UNL     1      -5.637   0.869   3.496  1.00  0.00           H  
HETATM  116  H60 UNL     1      -7.565   1.923   2.275  1.00  0.00           H  
HETATM  117  H61 UNL     1      -7.972   1.122   0.203  1.00  0.00           H  
HETATM  118  H62 UNL     1      -4.972   0.393  -0.255  1.00  0.00           H  
HETATM  119  H63 UNL     1      -6.160   1.053  -1.361  1.00  0.00           H  
HETATM  120  H64 UNL     1      -7.615  -0.956  -1.123  1.00  0.00           H  
HETATM  121  H65 UNL     1      -6.533  -3.016  -0.924  1.00  0.00           H  
HETATM  122  H66 UNL     1      -4.562  -2.847   0.784  1.00  0.00           H  
HETATM  123  H67 UNL     1      -4.052  -1.334  -0.076  1.00  0.00           H  
HETATM  124  H68 UNL     1      -3.753  -2.481  -2.192  1.00  0.00           H  
HETATM  125  H69 UNL     1      -2.794  -3.298  -0.900  1.00  0.00           H  
HETATM  126  H70 UNL     1      -5.456  -4.315  -2.047  1.00  0.00           H  
HETATM  127  H71 UNL     1      -3.802  -4.910  -2.307  1.00  0.00           H  
HETATM  128  H72 UNL     1      -4.970  -6.246  -0.634  1.00  0.00           H  
HETATM  129  H73 UNL     1      -5.037  -4.799   0.497  1.00  0.00           H  
HETATM  130  H74 UNL     1      -2.408  -5.311  -0.749  1.00  0.00           H  
HETATM  131  H75 UNL     1      -2.993  -6.565   0.465  1.00  0.00           H  
HETATM  132  H76 UNL     1      -2.790  -4.793   0.935  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   68
CONECT    7    8   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   13   76
CONECT   13   14   77
CONECT   14   15   78   79
CONECT   15   16   16   80
CONECT   16   17   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   88   89
CONECT   24   25   35   90
CONECT   25   26   91   92
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   93
CONECT   30   31
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98
CONECT   34   99  100  101
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42   42  108
CONECT   42   43  109
CONECT   43   44  110  111
CONECT   44   45   45  112
CONECT   45   46  113
CONECT   46   47  114  115
CONECT   47   48   48  116
CONECT   48   49  117
CONECT   49   50  118  119
CONECT   50   51   51  120
CONECT   51   52  121
CONECT   52   53  122  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56  130  131  132
END

HMDB0112976
     RDKit          3D
PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -2.0832    0.5748   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -0.4522   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -0.1975   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -1.1555   -1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.1802    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.1561    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.1717    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -3.5092    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.6289    3.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -2.9044    4.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -1.8039    4.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.4914    4.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    0.0150    5.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.6547    6.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.1474    5.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -0.0391    5.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -1.2105    4.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -0.5797    3.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    0.3383    2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    1.0217    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    2.0898    1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    0.5759    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.1137   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    2.4974   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198    2.9132   -2.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    2.0237   -3.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    2.4227   -5.1459 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9516    2.5678   -5.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196    3.8826   -5.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.2407   -6.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.0421   -5.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   -1.1209   -6.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -1.0727   -7.8369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -2.1817   -8.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    2.4927   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    3.3939    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    4.2300    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.5248    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    4.8560    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    5.1135    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    4.2311    2.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.4239    3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377    3.2313    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.7600    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.0119    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4598    1.5401    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566    1.4725    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    1.0290    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275    0.3912   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -0.9606   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9677   -2.0760   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959   -2.3109   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -3.0635   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -4.3927   -1.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -5.2747   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -5.5064    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.2692   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    1.1509   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    0.0659   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.4026   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.4687   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    0.8243   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -0.1563   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -0.9034   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -2.1910   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.1706    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.4074    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -1.9869    0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -3.8114    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -2.8214    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -4.5723    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -4.4484    3.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -3.2521    5.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.7051    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.1852    4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.2752    4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.1160    5.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -1.6109    5.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001   -0.8301    7.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    1.0982    6.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.7050    5.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -1.8261    4.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.8003    4.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -1.3747    2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    0.0306    3.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    1.1055    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -0.1461    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    1.1667   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4366   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    3.2156   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    3.9100   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    3.0159   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    4.2667   -6.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.1911   -5.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -0.1390   -4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -1.1827   -6.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -2.0927   -6.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.2029   -8.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -2.2143   -9.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -3.1669   -8.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -2.1563   -8.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    2.6796    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    3.4929   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    5.6948    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    5.0057    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.1234    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    6.2020    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    4.2903    3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    2.8096    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    3.7889    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    3.5859    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.2552    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -0.0798    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3799    2.5350    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.8689    3.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654    1.9232    2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    1.1216    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720    0.3928   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1600    1.0534   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -0.9561   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334   -3.0157   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -2.8473    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0521   -1.3341   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -2.4813   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -3.2984   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -4.3155   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024   -4.9101   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -6.2456   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -4.7990    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -5.3105   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -6.5651    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -4.7934    0.9349 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 24 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  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  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
  6 68  1  0
  7 69  1  0
  8 70  1  0
  8 71  1  0
  9 72  1  0
 10 73  1  0
 11 74  1  0
 11 75  1  0
 12 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 29 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 34101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 46114  1  0
 46115  1  0
 47116  1  0
 48117  1  0
 49118  1  0
 49119  1  0
 50120  1  0
 51121  1  0
 52122  1  0
 52123  1  0
 53124  1  0
 53125  1  0
 54126  1  0
 54127  1  0
 55128  1  0
 55129  1  0
 56130  1  0
 56131  1  0
 56132  1  0
M  END

Synonyms

Value	Source
Monomethylphosphatidylethanolamine	MetBuilder, HMDB
Monomethylphosphatidylethanolamine(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))	MetBuilder, HMDB

Molecular Formula

C₄₆H₇₆NO₈P

Average Mass

802.087

Monoisotopic Mass

801.530855409

IUPAC Name

{2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid

Traditional Name

2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCNC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C46H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24-27,30-33,44,47H,4-11,16-17,22-23,28-29,34-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-

InChI Key

MPTMTOMJDUSOGW-UUYLMBBPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Monomethylphosphatidylethanolamines

Alternative Parents

Substituents

Monomethylphosphatidylethanolamine
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
Secondary amine
Secondary aliphatic amine
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.3e-05 g/L	ALOGPS
logP	8.36	ALOGPS
logP	11.34	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	241.52 m³·mol⁻¹	ChemAxon
Polarizability	94.5 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-4000003790-a58c789c5b523b581cba	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-8300009800-fd4bb8b072fc479f3925	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4931000000-76281ec4184051bb8e55	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2500100290-b7eeb40f22e33b160d2b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-5529721010-dd04b4be71993a0bd307	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-9602010000-971005d77ef8af3e194d	2021-09-24	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	150.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	67.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	1369.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	957.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1936.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	352.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	5475.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	286.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	577.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1362.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	580.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	302.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	333.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	12.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	310.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	1173.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	781.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2974.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	3642.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))_TMS_1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	standard non polar	2025-10-24	1953.44
Gas Chromatography	PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))_TMS_2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	standard non polar	2025-10-24	2931.73
Gas Chromatography	PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))_TMS_1	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	standard polar	2025-10-24	2615.42
Gas Chromatography	PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))_TMS_2	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC	standard polar	2025-10-24	1360.25

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0020106	S-Adenosylmethionine	S-Adenosylhomocysteine	Phosphatidylethanolamine N-methyltransferase	Methylation	PathBank	31602464
MMDBr0020107	S-Adenosylmethionine	S-Adenosylhomocysteine	Phosphatidyl-N-methylethanolamine N-methyltransferase	Methylation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0112976

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

131820091

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for PE-NMe(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) (MMDBc0047619)

MOL for #<Metabolite:0x00007f9ad0a12b48>

3D MOL for #<Metabolite:0x00007f9ad0a12b48>

3D SDF for #<Metabolite:0x00007f9ad0a12b48>

3D-SDF for #<Metabolite:0x00007f9ad0a12b48>

PDB for #<Metabolite:0x00007f9ad0a12b48>

3D PDB for #<Metabolite:0x00007f9ad0a12b48>

SMILES for #<Metabolite:0x00007f9ad0a12b48>

INCHI for #<Metabolite:0x00007f9ad0a12b48>

Structure for #<Metabolite:0x00007f9ad0a12b48>

3D Structure for #<Metabolite:0x00007f9ad0a12b48>