Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-08 21:07:41 UTC

Update Date

2022-11-30 19:24:49 UTC

HMDB ID

HMDB0113044

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe(16:0/18:3(9Z,12Z,15Z))

Description

PE-NMe(16:0/18:3(9Z,12Z,15Z)) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it 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(16:0/18:3(9Z,12Z,15Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of alpha-linolenic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.

Structure

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

PE-NMe(16:0/18:3(9Z,12Z,15Z))
  Mrv1652303302022142D          

 51 50  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
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3666   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9383   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2242   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
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2465    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5324    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9933    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2792    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7401    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119    9.0750    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 33  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  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
M  END

HMDB0113044
     RDKit          3D
PE-NMe(16:0/18:3(9Z,12Z,15Z))
124123  0  0  0  0  0  0  0  0999 V2000
  -14.5770    5.9621    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5100    4.5237    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1459    3.5874    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0890    2.8243    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1000    2.8352    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9142    1.4899   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6634    0.9617   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5610    1.8375   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6366    1.4320    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751    1.4599    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    1.9281   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    1.0985   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -0.3353   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214   -1.1790   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -0.9531   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.3861   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.0826   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.4738   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.5227   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.8268    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.1411    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -1.0162    2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.1802    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.9394    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.4357    2.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.6162    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    1.0000    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.4691   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.3805   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.6344    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.6899    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.5906    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7483    1.1838    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    1.5438   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    2.0654   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169    3.2451   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253    3.7404   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    4.8568    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    5.3037    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9398    4.1401    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -3.5107    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -4.1962    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -5.7497    0.9112 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8423   -5.8344    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -6.7578    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -6.2437   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -7.4900   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -7.2788   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -8.3500   -1.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -7.7859   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4756    6.4963    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6797    6.5255    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5196    6.0380    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9715    4.4003   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5897    4.2652    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8088    3.5149    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9077    2.1620    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512    3.1492    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2567    3.6569   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7210    0.8433   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5465   -0.0429   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.7239   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7740    2.9123   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0026    1.0712    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    1.1454    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    2.5684   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    2.8515   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876    1.5720   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.2508   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.4218   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -0.7333   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -2.2356   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.9140    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.6974    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.0208    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -2.5322   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.0482   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.3820   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.1008   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.0692    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.5408    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.5222    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.6793    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.4215   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.2526    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    1.4987   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7274   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.8283    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.4336   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.1152   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.9992    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -2.6535   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -1.2670    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.5002   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    0.5315    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    1.3973    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    2.0506    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    0.4099    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    0.6735   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698    2.2974   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745    2.4292   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    1.2729   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    2.9517    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037    4.0649   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    4.0232   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7781    2.8614   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9551    5.7595    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7113    4.4822    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9685    5.6807   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    6.0466    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9019    4.4746    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5553    3.2994    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319    3.7253   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -3.4449    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.9970    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -7.2908    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -8.0430   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -8.0462    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -6.4325   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -6.8345   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -9.2005   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -6.7931   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -8.4798   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -7.4596   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END

PE-NMe(16:0/18:3(9Z,12Z,15Z))
  Mrv1652303302022142D          

 51 50  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
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3666   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9383   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2242   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
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2465    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5324    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9933    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2792    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7401    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119    9.0750    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 33  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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  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
M  END
> <DATABASE_ID>
HMDB0113044

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C40H74NO8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,38,41H,4-5,7,9-11,13,15-17,20-37H2,1-3H3,(H,44,45)/b8-6-,14-12-,19-18-

> <INCHI_KEY>
VSCKTLFTBROJBD-MWSZCINKSA-N

> <FORMULA>
C40H74NO8P

> <MOLECULAR_WEIGHT>
728.005

> <EXACT_MASS>
727.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.69462517842489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
10.47796986744056

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
208.3303

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113044
     RDKit          3D
PE-NMe(16:0/18:3(9Z,12Z,15Z))
124123  0  0  0  0  0  0  0  0999 V2000
  -14.5770    5.9621    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5100    4.5237    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1459    3.5874    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0890    2.8243    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1000    2.8352    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9142    1.4899   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6634    0.9617   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5610    1.8375   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6366    1.4320    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751    1.4599    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    1.9281   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    1.0985   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -0.3353   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214   -1.1790   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -0.9531   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.3861   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.0826   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.4738   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.5227   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.8268    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.1411    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -1.0162    2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.1802    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.9394    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.4357    2.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.6162    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    1.0000    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.4691   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.3805   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.6344    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.6899    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.5906    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7483    1.1838    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    1.5438   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    2.0654   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169    3.2451   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253    3.7404   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    4.8568    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    5.3037    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9398    4.1401    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -3.5107    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -4.1962    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -5.7497    0.9112 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8423   -5.8344    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -6.7578    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -6.2437   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -7.4900   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -7.2788   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -8.3500   -1.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -7.7859   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4756    6.4963    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6797    6.5255    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5196    6.0380    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9715    4.4003   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5897    4.2652    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8088    3.5149    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9077    2.1620    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512    3.1492    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2567    3.6569   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7210    0.8433   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5465   -0.0429   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.7239   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7740    2.9123   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0026    1.0712    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    1.1454    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    2.5684   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    2.8515   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876    1.5720   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.2508   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.4218   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -0.7333   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -2.2356   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.9140    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.6974    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.0208    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -2.5322   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.0482   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.3820   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.1008   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.0692    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.5408    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.5222    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.6793    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.4215   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.2526    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    1.4987   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7274   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.8283    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.4336   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.1152   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.9992    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -2.6535   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -1.2670    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.5002   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    0.5315    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    1.3973    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    2.0506    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    0.4099    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    0.6735   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698    2.2974   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745    2.4292   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    1.2729   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    2.9517    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037    4.0649   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    4.0232   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7781    2.8614   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9551    5.7595    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7113    4.4822    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9685    5.6807   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    6.0466    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9019    4.4746    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5553    3.2994    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319    3.7253   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -3.4449    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.9970    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -7.2908    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -8.0430   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -8.0462    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -6.4325   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -6.8345   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -9.2005   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -6.7931   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -8.4798   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -7.4596   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(16:0/18:3(9Z,12Z,15Z))                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         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      64.306  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      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.281  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      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.951  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.618  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.285  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.527  16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.194  17.711   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.861  16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.321  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.988  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.655  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.115  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.782  17.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.449  16.940   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   33                                                       
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                                                            
CONECT   33   15   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0113044
HETATM    1  C1  UNL     1     -14.577   5.962   0.764  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.510   4.524   0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.146   3.587   1.386  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.089   2.824   1.417  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.100   2.835   0.278  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.914   1.490  -0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.663   0.962  -0.427  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.561   1.837  -0.015  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.637   1.432   1.034  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.275   1.460   0.881  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.768   1.928  -0.396  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.912   1.099  -1.247  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.220  -0.335  -1.468  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.821  -1.179  -0.247  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.294  -0.953  -0.030  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.514  -1.386  -1.211  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.105  -1.083  -1.310  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.044  -1.474  -0.442  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.167  -1.523  -0.961  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.992  -1.827   0.918  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.135  -2.141   1.634  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.787  -1.016   2.434  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.346  -0.180   1.468  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.071   0.939   1.511  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.331   1.436   2.649  1.00  0.00           O  
HETATM   26  C22 UNL     1       2.586   1.616   0.266  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.993   1.000   0.012  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.860  -0.469  -0.097  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.904  -1.380  -0.481  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.178  -1.634   0.137  1.00  0.00           C  
HETATM   31  C27 UNL     1       7.315  -0.690   0.166  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.328   0.591   0.845  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.748   1.184   0.698  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.017   1.544  -0.721  1.00  0.00           C  
HETATM   35  C31 UNL     1      10.400   2.065  -0.930  1.00  0.00           C  
HETATM   36  C32 UNL     1      10.717   3.245  -0.058  1.00  0.00           C  
HETATM   37  C33 UNL     1      12.125   3.740  -0.357  1.00  0.00           C  
HETATM   38  C34 UNL     1      12.581   4.857   0.513  1.00  0.00           C  
HETATM   39  C35 UNL     1      14.003   5.304   0.079  1.00  0.00           C  
HETATM   40  C36 UNL     1      14.940   4.140   0.174  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.530  -3.511   2.067  1.00  0.00           C  
HETATM   42  O5  UNL     1       0.845  -4.196   0.976  1.00  0.00           O  
HETATM   43  P1  UNL     1       1.421  -5.750   0.911  1.00  0.00           P  
HETATM   44  O6  UNL     1       2.842  -5.834   1.284  1.00  0.00           O  
HETATM   45  O7  UNL     1       0.508  -6.758   1.937  1.00  0.00           O  
HETATM   46  O8  UNL     1       1.228  -6.244  -0.745  1.00  0.00           O  
HETATM   47  C38 UNL     1       0.588  -7.490  -0.807  1.00  0.00           C  
HETATM   48  C39 UNL     1      -0.742  -7.279  -1.498  1.00  0.00           C  
HETATM   49  N1  UNL     1      -1.603  -8.350  -1.687  1.00  0.00           N  
HETATM   50  C40 UNL     1      -2.967  -7.786  -1.830  1.00  0.00           C  
HETATM   51  H1  UNL     1     -15.476   6.496   0.435  1.00  0.00           H  
HETATM   52  H2  UNL     1     -13.680   6.526   0.355  1.00  0.00           H  
HETATM   53  H3  UNL     1     -14.520   6.038   1.880  1.00  0.00           H  
HETATM   54  H4  UNL     1     -13.972   4.400  -0.628  1.00  0.00           H  
HETATM   55  H5  UNL     1     -15.590   4.265   0.031  1.00  0.00           H  
HETATM   56  H6  UNL     1     -14.809   3.515   2.279  1.00  0.00           H  
HETATM   57  H7  UNL     1     -12.908   2.162   2.271  1.00  0.00           H  
HETATM   58  H8  UNL     1     -11.151   3.149   0.867  1.00  0.00           H  
HETATM   59  H9  UNL     1     -12.257   3.657  -0.422  1.00  0.00           H  
HETATM   60  H10 UNL     1     -12.721   0.843  -0.597  1.00  0.00           H  
HETATM   61  H11 UNL     1     -10.547  -0.043  -0.821  1.00  0.00           H  
HETATM   62  H12 UNL     1      -8.897   1.724  -1.046  1.00  0.00           H  
HETATM   63  H13 UNL     1      -9.774   2.912  -0.103  1.00  0.00           H  
HETATM   64  H14 UNL     1      -9.003   1.071   1.981  1.00  0.00           H  
HETATM   65  H15 UNL     1      -6.692   1.145   1.700  1.00  0.00           H  
HETATM   66  H16 UNL     1      -7.512   2.568  -0.926  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.018   2.851  -0.109  1.00  0.00           H  
HETATM   68  H18 UNL     1      -5.988   1.572  -2.300  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.809   1.251  -1.005  1.00  0.00           H  
HETATM   70  H20 UNL     1      -7.362  -0.422  -1.456  1.00  0.00           H  
HETATM   71  H21 UNL     1      -5.895  -0.733  -2.405  1.00  0.00           H  
HETATM   72  H22 UNL     1      -5.931  -2.236  -0.477  1.00  0.00           H  
HETATM   73  H23 UNL     1      -6.316  -0.914   0.669  1.00  0.00           H  
HETATM   74  H24 UNL     1      -4.045  -1.697   0.790  1.00  0.00           H  
HETATM   75  H25 UNL     1      -4.083   0.021   0.400  1.00  0.00           H  
HETATM   76  H26 UNL     1      -3.618  -2.532  -1.321  1.00  0.00           H  
HETATM   77  H27 UNL     1      -4.021  -1.048  -2.187  1.00  0.00           H  
HETATM   78  H28 UNL     1      -1.809  -1.382  -2.399  1.00  0.00           H  
HETATM   79  H29 UNL     1      -2.079   0.101  -1.440  1.00  0.00           H  
HETATM   80  H30 UNL     1       0.965  -2.069   0.695  1.00  0.00           H  
HETATM   81  H31 UNL     1       0.041  -0.541   3.097  1.00  0.00           H  
HETATM   82  H32 UNL     1       1.555  -1.522   3.059  1.00  0.00           H  
HETATM   83  H33 UNL     1       2.772   2.679   0.373  1.00  0.00           H  
HETATM   84  H34 UNL     1       1.941   1.422  -0.591  1.00  0.00           H  
HETATM   85  H35 UNL     1       4.496   1.253   1.011  1.00  0.00           H  
HETATM   86  H36 UNL     1       4.509   1.499  -0.788  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.913  -0.727  -0.734  1.00  0.00           H  
HETATM   88  H38 UNL     1       3.444  -0.828   0.943  1.00  0.00           H  
HETATM   89  H39 UNL     1       4.378  -2.434  -0.682  1.00  0.00           H  
HETATM   90  H40 UNL     1       5.164  -1.115  -1.606  1.00  0.00           H  
HETATM   91  H41 UNL     1       6.004  -1.999   1.254  1.00  0.00           H  
HETATM   92  H42 UNL     1       6.605  -2.653  -0.276  1.00  0.00           H  
HETATM   93  H43 UNL     1       8.242  -1.267   0.521  1.00  0.00           H  
HETATM   94  H44 UNL     1       7.538  -0.500  -0.962  1.00  0.00           H  
HETATM   95  H45 UNL     1       7.062   0.531   1.914  1.00  0.00           H  
HETATM   96  H46 UNL     1       6.682   1.397   0.386  1.00  0.00           H  
HETATM   97  H47 UNL     1       8.852   2.051   1.368  1.00  0.00           H  
HETATM   98  H48 UNL     1       9.492   0.410   1.078  1.00  0.00           H  
HETATM   99  H49 UNL     1       8.885   0.674  -1.411  1.00  0.00           H  
HETATM  100  H50 UNL     1       8.270   2.297  -1.077  1.00  0.00           H  
HETATM  101  H51 UNL     1      10.474   2.429  -1.993  1.00  0.00           H  
HETATM  102  H52 UNL     1      11.174   1.273  -0.760  1.00  0.00           H  
HETATM  103  H53 UNL     1      10.648   2.952   0.999  1.00  0.00           H  
HETATM  104  H54 UNL     1      10.004   4.065  -0.265  1.00  0.00           H  
HETATM  105  H55 UNL     1      12.129   4.023  -1.412  1.00  0.00           H  
HETATM  106  H56 UNL     1      12.778   2.861  -0.214  1.00  0.00           H  
HETATM  107  H57 UNL     1      11.955   5.760   0.491  1.00  0.00           H  
HETATM  108  H58 UNL     1      12.711   4.482   1.562  1.00  0.00           H  
HETATM  109  H59 UNL     1      13.968   5.681  -0.946  1.00  0.00           H  
HETATM  110  H60 UNL     1      14.314   6.047   0.855  1.00  0.00           H  
HETATM  111  H61 UNL     1      15.902   4.475   0.595  1.00  0.00           H  
HETATM  112  H62 UNL     1      14.555   3.299   0.804  1.00  0.00           H  
HETATM  113  H63 UNL     1      15.132   3.725  -0.842  1.00  0.00           H  
HETATM  114  H64 UNL     1       1.415  -3.445   2.764  1.00  0.00           H  
HETATM  115  H65 UNL     1      -0.278  -3.997   2.671  1.00  0.00           H  
HETATM  116  H66 UNL     1       1.091  -7.291   2.494  1.00  0.00           H  
HETATM  117  H67 UNL     1       1.262  -8.043  -1.590  1.00  0.00           H  
HETATM  118  H68 UNL     1       0.576  -8.046   0.065  1.00  0.00           H  
HETATM  119  H69 UNL     1      -1.300  -6.433  -1.010  1.00  0.00           H  
HETATM  120  H70 UNL     1      -0.505  -6.835  -2.523  1.00  0.00           H  
HETATM  121  H71 UNL     1      -1.539  -9.200  -1.167  1.00  0.00           H  
HETATM  122  H72 UNL     1      -2.907  -6.793  -2.354  1.00  0.00           H  
HETATM  123  H73 UNL     1      -3.707  -8.480  -2.185  1.00  0.00           H  
HETATM  124  H74 UNL     1      -3.220  -7.460  -0.765  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4    4   56
CONECT    4    5   57
CONECT    5    6   58   59
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   80
CONECT   22   23   81   82
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40  111  112  113
CONECT   41   42  114  115
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  116
CONECT   46   47
CONECT   47   48  117  118
CONECT   48   49  119  120
CONECT   49   50  121
CONECT   50  122  123  124
END

HMDB0113044
     RDKit          3D
PE-NMe(16:0/18:3(9Z,12Z,15Z))
124123  0  0  0  0  0  0  0  0999 V2000
  -14.5770    5.9621    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5100    4.5237    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1459    3.5874    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0890    2.8243    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1000    2.8352    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9142    1.4899   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6634    0.9617   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5610    1.8375   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6366    1.4320    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751    1.4599    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    1.9281   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    1.0985   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -0.3353   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8214   -1.1790   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -0.9531   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -1.3861   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.0826   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -1.4738   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.5227   -0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.8268    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.1411    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -1.0162    2.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.1802    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.9394    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.4357    2.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.6162    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    1.0000    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.4691   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.3805   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783   -1.6344    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147   -0.6899    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.5906    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7483    1.1838    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168    1.5438   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4002    2.0654   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169    3.2451   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253    3.7404   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    4.8568    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    5.3037    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9398    4.1401    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -3.5107    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -4.1962    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -5.7497    0.9112 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.8423   -5.8344    1.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079   -6.7578    1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -6.2437   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -7.4900   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -7.2788   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -8.3500   -1.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -7.7859   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4756    6.4963    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6797    6.5255    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5196    6.0380    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9715    4.4003   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5897    4.2652    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8088    3.5149    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9077    2.1620    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1512    3.1492    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2567    3.6569   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7210    0.8433   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5465   -0.0429   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8970    1.7239   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7740    2.9123   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0026    1.0712    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    1.1454    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    2.5684   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176    2.8515   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876    1.5720   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.2508   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3620   -0.4218   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -0.7333   -2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312   -2.2356   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3158   -0.9140    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.6974    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.0208    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -2.5322   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.0482   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.3820   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.1008   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.0692    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.5408    3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.5222    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.6793    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.4215   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.2526    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091    1.4987   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7274   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -0.8283    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.4336   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.1152   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.9992    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -2.6535   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416   -1.2670    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.5002   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    0.5315    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    1.3973    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517    2.0506    1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    0.4099    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    0.6735   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698    2.2974   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745    2.4292   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    1.2729   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    2.9517    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037    4.0649   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    4.0232   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7781    2.8614   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9551    5.7595    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7113    4.4822    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9685    5.6807   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    6.0466    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9019    4.4746    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5553    3.2994    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319    3.7253   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -3.4449    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -3.9970    2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -7.2908    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -8.0430   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -8.0462    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -6.4325   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -6.8345   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -9.2005   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -6.7931   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -8.4798   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -7.4596   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 48119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-palmitoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl	SMPDB, HMDB
PE-NMe(16:0/18:3)	SMPDB, HMDB
PE-NMe(16:0/18:3n3)	SMPDB, HMDB
PE-NMe(16:0/18:3w3)	SMPDB, HMDB
PE-NMe(34:3)	SMPDB, HMDB
MMPE(16:0/18:3(9Z,12Z,15Z))	SMPDB, HMDB
MMPE(16:0/18:3)	SMPDB, HMDB
MMPE(16:0/18:3n3)	SMPDB, HMDB
MMPE(16:0/18:3w3)	SMPDB, HMDB
MMPE(34:3)	SMPDB, HMDB
monomethylphosphatidylethanolamine	SMPDB, HMDB
N-monomethylphosphatidylethanolamine	SMPDB, HMDB
phosphatidyl-N-methylethanolamine	SMPDB, HMDB
PE-NMe(16:0/18:3(9Z,12Z,15Z))	SMPDB
[3-(Hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinate	Generator, HMDB

Chemical Formula

C₄₀H₇₄NO₈P

Average Molecular Weight

728.005

Monoisotopic Molecular Weight

727.515205345

IUPAC Name

[3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid

Traditional Name

3-(hexadecanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C40H74NO8P/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,38,41H,4-5,7,9-11,13,15-17,20-37H2,1-3H3,(H,44,45)/b8-6-,14-12-,19-18-

InChI Key

VSCKTLFTBROJBD-MWSZCINKSA-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

Ontology

Not Available

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Tropical fruit

Berry

Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)

Other fruit

Jujube (FooDB: FOOD00388)
Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)

Citrus

Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)

Drupe

Common chokecherry (FooDB: FOOD00562)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)

Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)

Other vegetable

Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)
Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)

Tuber

Leaf vegetable

Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)

Cabbage

Onion-family vegetable

Shoot vegetable

Stalk vegetable

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Nut

European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)

Pulse

Bean

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pea

Green lentil (FooDB: FOOD00970)

Lentil

Lentils (FooDB: FOOD00098)

Cereal and cereal product

Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)
Pasta (FooDB: FOOD00273)

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Dough

Sourdough (FooDB: FOOD00275)

Gourd

Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)

Soy

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Soy bean (FooDB: FOOD00085)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(16:0/18:3(9Z,12Z,15Z)) (PathBank: SMP0014313)

Role

Not Available

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
logP	8.37	ALOGPS
logP	10.48	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	39	ChemAxon
Refractivity	208.33 m³·mol⁻¹	ChemAxon
Polarizability	88.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	283.99	31661259
DarkChem	[M-H]-	274.218	31661259
DeepCCS	[M+H]+	253.558	30932474
DeepCCS	[M-H]-	251.2	30932474
DeepCCS	[M-2H]-	284.083	30932474
DeepCCS	[M+Na]+	260.192	30932474
AllCCS	[M+H]+	276.7	32859911
AllCCS	[M+H-H2O]+	276.5	32859911
AllCCS	[M+NH4]+	276.9	32859911
AllCCS	[M+Na]+	276.9	32859911
AllCCS	[M-H]-	264.1	32859911
AllCCS	[M+Na-2H]-	270.6	32859911
AllCCS	[M+HCOO]-	277.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(16:0/18:3(9Z,12Z,15Z))	[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC	4839.2	Standard polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z))	[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC	4552.9	Standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z))	[H]C(COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC	5009.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	4971.1	Semi standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	4696.6	Standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C	5582.8	Standard polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	5198.2	Semi standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	4566.7	Standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C	6230.0	Standard polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C	5139.7	Semi standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C	4532.3	Standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C	5353.4	Standard polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	5211.2	Semi standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	4725.5	Standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C	5578.2	Standard polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	5421.5	Semi standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	4637.3	Standard non polar	33892256
PE-NMe(16:0/18:3(9Z,12Z,15Z)),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C	6177.6	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-NMe(16:0/18:3(9Z,12Z,15Z)) 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 10V, Negative-QTOF	splash10-004i-1400001900-d278ae97bf95885ce5f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 20V, Negative-QTOF	splash10-056s-6890510200-8529c33db430ade2f1ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 40V, Negative-QTOF	splash10-0fb9-9530000000-fdff863070d389dceb3e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 10V, Positive-QTOF	splash10-004i-4100017900-ac7e1d6c1b961d02ea05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 20V, Positive-QTOF	splash10-0a4i-9100028100-c7914f7c6f2d8ac720b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/18:3(9Z,12Z,15Z)) 40V, Positive-QTOF	splash10-0a4i-6921000000-4b271f9c43598b088b7a	2021-09-24	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(16:0/18:3(9Z,12Z,15Z))		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

131820159

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PE-NMe(16:0/18:3(9Z,12Z,15Z)) (HMDB0113044)

MOL for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

3D MOL for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

3D SDF for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

3D-SDF for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

PDB for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

3D PDB for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

SMILES for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

INCHI for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

Structure for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

3D Structure for HMDB0113044 (PE-NMe(16:0/18:3(9Z,12Z,15Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra