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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:22:46 UTC

Update Date

2022-11-30 19:25:19 UTC

HMDB ID

HMDB0113891

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe2(14:0/22:1(13Z))

Description

PE-NMe2(14:0/22:1(13Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines 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-NMe2(14:0/22:1(13Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of erucic 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-NMe2(14:0/22:1(13Z))
  Mrv1652309161703432D          

 54 53  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
   35.1995   12.1350    0.0000 C   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
   28.5827    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5827    8.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8686    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1545    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4404    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7262    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0121    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2980    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5839    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8698    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4416    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7275    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0133    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1883    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4742    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7601    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0460    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3319    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6178    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9037    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1895    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4754    9.4980    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 17  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
 13 16  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0113891
     RDKit          3D
PE-NMe2(14:0/22:1(13Z))
137136  0  0  0  0  0  0  0  0999 V2000
   10.7879   -1.1732   -3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7357   -0.7318   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371   -0.5459   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516   -0.0987   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882    0.1188    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050    1.1473    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073    2.5101    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649    3.5046    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    3.1430   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    2.9166    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    2.9872    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    4.0594    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    4.1465    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    2.9150    3.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    2.6143    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.4199    3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.2039    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.3055    2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.7542    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.2249    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.3940   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.3923    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -1.6757    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.0949   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -3.0405   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.7958   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -1.5392    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.3526   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.2975   -1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    0.9171    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.1033   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    3.3309   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    3.2453    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    3.0816   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249    2.8467   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    3.8108   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782    3.9154    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5278    4.9351    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9164    4.5531    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3484    3.2265    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7809    2.9140    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2079    1.5617    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -4.4594   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -4.4694   -1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -5.9967   -2.6024 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0595   -6.3931   -2.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -5.9180   -4.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -7.1543   -1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -6.8530   -2.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -7.8616   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -9.2033   -2.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -9.7602   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -9.2612   -3.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418   -1.8315   -4.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4261   -0.2566   -4.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -1.7647   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640   -1.5389   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357    0.2039   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973   -1.5522   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    0.1361   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6040   -0.9225   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480    0.7698   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    0.3529    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.8525    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    0.8145    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716    1.2503    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437    2.5038   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    2.8856    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    3.7302    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484    4.4988    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    3.0572   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    2.6553   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    2.0199    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0989    2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    5.0040    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014    3.7920    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    5.0162    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.3482    3.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    3.0959    4.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    2.0471    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    3.4850    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.3092    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    1.3968    3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.6156    4.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.6702    4.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.3175    4.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686    0.4407    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.1681    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.6705    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409   -1.1865    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.9970    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    0.8149    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.4145   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.7713   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -3.0892    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -2.8647   -1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -3.5626    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    0.8206    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.1123    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    2.0202   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    2.2293   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    4.1878   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129    3.4953    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    4.2636    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360    2.4900    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672    2.1846   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    3.9491   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7681    1.8405   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PE-NMe2(14:0/22:1(13Z))
  Mrv1652309161703432D          

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M  END
> <DATABASE_ID>
HMDB0113891

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H84NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3)4)39-49-42(45)35-33-31-29-27-25-16-14-12-10-8-6-2/h18-19,41H,5-17,20-40H2,1-4H3,(H,47,48)/b19-18-

> <INCHI_KEY>
VXOBYHGQEIWPCB-HNENSFHCSA-N

> <FORMULA>
C43H84NO8P

> <MOLECULAR_WEIGHT>
774.118

> <EXACT_MASS>
773.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.93647583966386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propoxy})phosphinic acid

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
12.214354899515495

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
220.5938

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113891
     RDKit          3D
PE-NMe2(14:0/22:1(13Z))
137136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(14:0/22:1(13Z))                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.280  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.951  20.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      52.021  18.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.688  17.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.355  18.501   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.024  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.691  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.358  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.818  17.730   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.485  18.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.152  17.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.819  18.501   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.486  17.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.153  18.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.820  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.487  18.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.154  17.730   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   17                                                       
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   16                                                  
CONECT   14   13                                                            
CONECT   15    2   32                                                       
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   15   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

COMPND    HMDB0113891
HETATM    1  C1  UNL     1      10.788  -1.173  -3.849  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.736  -0.732  -2.773  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.937  -0.546  -1.476  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.852  -0.099  -0.369  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.188   0.119   0.945  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.105   1.147   0.956  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.607   2.510   0.530  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.465   3.505   0.581  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.334   3.143  -0.291  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.112   2.917   0.138  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.691   2.987   1.538  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.607   4.059   1.727  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.181   4.146   3.144  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.546   2.915   3.703  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.280   2.614   2.956  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.587   1.420   3.565  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.402   0.204   3.458  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.799  -0.306   2.146  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.821  -0.754   1.146  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.903   0.225   0.566  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.938  -0.394  -0.456  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.068  -1.392   0.143  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.075  -1.676   1.359  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.844  -2.095  -0.658  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.660  -3.040  -0.030  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.106  -2.796  -0.336  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.520  -1.539   0.039  1.00  0.00           O  
HETATM   28  C25 UNL     1      -3.170  -0.353  -0.539  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.415  -0.298  -1.525  1.00  0.00           O  
HETATM   30  C26 UNL     1      -3.714   0.917   0.030  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.338   2.103  -0.834  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.907   3.331  -0.189  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.429   3.245   0.001  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.082   3.082  -1.301  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.525   2.847  -1.414  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.463   3.811  -0.858  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.478   3.915   0.627  1.00  0.00           C  
HETATM   38  C34 UNL     1      -9.528   4.935   1.092  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.916   4.553   0.672  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.348   3.226   1.212  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.781   2.914   0.754  1.00  0.00           C  
HETATM   42  C38 UNL     1     -13.208   1.562   1.320  1.00  0.00           C  
HETATM   43  C39 UNL     1      -1.375  -4.459  -0.576  1.00  0.00           C  
HETATM   44  O5  UNL     1      -1.639  -4.469  -1.934  1.00  0.00           O  
HETATM   45  P1  UNL     1      -1.368  -5.997  -2.602  1.00  0.00           P  
HETATM   46  O6  UNL     1       0.059  -6.393  -2.281  1.00  0.00           O  
HETATM   47  O7  UNL     1      -1.545  -5.918  -4.280  1.00  0.00           O  
HETATM   48  O8  UNL     1      -2.397  -7.154  -1.917  1.00  0.00           O  
HETATM   49  C40 UNL     1      -3.726  -6.853  -2.173  1.00  0.00           C  
HETATM   50  C41 UNL     1      -4.648  -7.862  -1.570  1.00  0.00           C  
HETATM   51  N1  UNL     1      -4.472  -9.203  -2.032  1.00  0.00           N  
HETATM   52  C42 UNL     1      -3.223  -9.760  -1.594  1.00  0.00           C  
HETATM   53  C43 UNL     1      -4.598  -9.261  -3.465  1.00  0.00           C  
HETATM   54  H1  UNL     1      11.342  -1.832  -4.550  1.00  0.00           H  
HETATM   55  H2  UNL     1      10.426  -0.257  -4.391  1.00  0.00           H  
HETATM   56  H3  UNL     1       9.953  -1.765  -3.441  1.00  0.00           H  
HETATM   57  H4  UNL     1      12.464  -1.539  -2.569  1.00  0.00           H  
HETATM   58  H5  UNL     1      12.236   0.204  -3.085  1.00  0.00           H  
HETATM   59  H6  UNL     1      10.497  -1.552  -1.262  1.00  0.00           H  
HETATM   60  H7  UNL     1      10.095   0.136  -1.639  1.00  0.00           H  
HETATM   61  H8  UNL     1      12.604  -0.922  -0.209  1.00  0.00           H  
HETATM   62  H9  UNL     1      12.448   0.770  -0.714  1.00  0.00           H  
HETATM   63  H10 UNL     1      11.980   0.353   1.686  1.00  0.00           H  
HETATM   64  H11 UNL     1      10.731  -0.852   1.257  1.00  0.00           H  
HETATM   65  H12 UNL     1       9.237   0.814   0.384  1.00  0.00           H  
HETATM   66  H13 UNL     1       9.772   1.250   2.019  1.00  0.00           H  
HETATM   67  H14 UNL     1      11.044   2.504  -0.478  1.00  0.00           H  
HETATM   68  H15 UNL     1      11.381   2.886   1.227  1.00  0.00           H  
HETATM   69  H16 UNL     1       9.128   3.730   1.601  1.00  0.00           H  
HETATM   70  H17 UNL     1       9.848   4.499   0.191  1.00  0.00           H  
HETATM   71  H18 UNL     1       8.528   3.057  -1.374  1.00  0.00           H  
HETATM   72  H19 UNL     1       6.370   2.655  -0.640  1.00  0.00           H  
HETATM   73  H20 UNL     1       6.170   2.020   1.762  1.00  0.00           H  
HETATM   74  H21 UNL     1       7.462   3.099   2.288  1.00  0.00           H  
HETATM   75  H22 UNL     1       6.046   5.004   1.364  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.801   3.792   1.022  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.491   5.016   3.274  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.085   4.348   3.768  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.275   3.096   4.769  1.00  0.00           H  
HETATM   80  H27 UNL     1       5.231   2.047   3.593  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.591   3.485   2.923  1.00  0.00           H  
HETATM   82  H29 UNL     1       3.507   2.309   1.892  1.00  0.00           H  
HETATM   83  H30 UNL     1       1.548   1.397   3.220  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.537   1.616   4.720  1.00  0.00           H  
HETATM   85  H32 UNL     1       2.914  -0.670   4.031  1.00  0.00           H  
HETATM   86  H33 UNL     1       4.355   0.317   4.094  1.00  0.00           H  
HETATM   87  H34 UNL     1       4.469   0.441   1.611  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.540  -1.168   2.304  1.00  0.00           H  
HETATM   89  H36 UNL     1       2.317  -1.670   1.564  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.441  -1.187   0.274  1.00  0.00           H  
HETATM   91  H38 UNL     1       2.531   0.997   0.024  1.00  0.00           H  
HETATM   92  H39 UNL     1       1.252   0.815   1.215  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.287   0.415  -0.886  1.00  0.00           H  
HETATM   94  H41 UNL     1       1.559  -0.771  -1.278  1.00  0.00           H  
HETATM   95  H42 UNL     1      -1.479  -3.089   1.072  1.00  0.00           H  
HETATM   96  H43 UNL     1      -3.212  -2.865  -1.455  1.00  0.00           H  
HETATM   97  H44 UNL     1      -3.767  -3.563   0.149  1.00  0.00           H  
HETATM   98  H45 UNL     1      -4.807   0.821   0.018  1.00  0.00           H  
HETATM   99  H46 UNL     1      -3.378   1.112   1.051  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.621   2.020  -1.881  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.216   2.229  -0.830  1.00  0.00           H  
HETATM  102  H49 UNL     1      -3.744   4.188  -0.883  1.00  0.00           H  
HETATM  103  H50 UNL     1      -3.413   3.495   0.789  1.00  0.00           H  
HETATM  104  H51 UNL     1      -5.626   4.264   0.468  1.00  0.00           H  
HETATM  105  H52 UNL     1      -5.736   2.490   0.718  1.00  0.00           H  
HETATM  106  H53 UNL     1      -5.567   2.185  -1.813  1.00  0.00           H  
HETATM  107  H54 UNL     1      -5.744   3.949  -1.951  1.00  0.00           H  
HETATM  108  H55 UNL     1      -7.812   2.583  -2.496  1.00  0.00           H  
HETATM  109  H56 UNL     1      -7.768   1.841  -0.889  1.00  0.00           H  
HETATM  110  H57 UNL     1      -9.529   3.544  -1.183  1.00  0.00           H  
HETATM  111  H58 UNL     1      -8.306   4.849  -1.324  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.541   4.111   1.134  1.00  0.00           H  
HETATM  113  H60 UNL     1      -8.816   2.914   1.021  1.00  0.00           H  
HETATM  114  H61 UNL     1      -9.259   5.888   0.572  1.00  0.00           H  
HETATM  115  H62 UNL     1      -9.433   5.106   2.176  1.00  0.00           H  
HETATM  116  H63 UNL     1     -11.036   4.648  -0.426  1.00  0.00           H  
HETATM  117  H64 UNL     1     -11.616   5.312   1.127  1.00  0.00           H  
HETATM  118  H65 UNL     1     -11.322   3.256   2.304  1.00  0.00           H  
HETATM  119  H66 UNL     1     -10.736   2.401   0.788  1.00  0.00           H  
HETATM  120  H67 UNL     1     -13.461   3.725   1.081  1.00  0.00           H  
HETATM  121  H68 UNL     1     -12.844   2.849  -0.343  1.00  0.00           H  
HETATM  122  H69 UNL     1     -13.640   0.896   0.571  1.00  0.00           H  
HETATM  123  H70 UNL     1     -13.956   1.732   2.112  1.00  0.00           H  
HETATM  124  H71 UNL     1     -12.298   1.030   1.727  1.00  0.00           H  
HETATM  125  H72 UNL     1      -2.143  -5.093  -0.088  1.00  0.00           H  
HETATM  126  H73 UNL     1      -0.376  -4.789  -0.293  1.00  0.00           H  
HETATM  127  H74 UNL     1      -2.273  -5.314  -4.552  1.00  0.00           H  
HETATM  128  H75 UNL     1      -3.936  -5.878  -1.665  1.00  0.00           H  
HETATM  129  H76 UNL     1      -3.918  -6.662  -3.249  1.00  0.00           H  
HETATM  130  H77 UNL     1      -4.496  -7.808  -0.455  1.00  0.00           H  
HETATM  131  H78 UNL     1      -5.712  -7.575  -1.746  1.00  0.00           H  
HETATM  132  H79 UNL     1      -2.864  -9.225  -0.685  1.00  0.00           H  
HETATM  133  H80 UNL     1      -2.502  -9.674  -2.428  1.00  0.00           H  
HETATM  134  H81 UNL     1      -3.377 -10.834  -1.299  1.00  0.00           H  
HETATM  135  H82 UNL     1      -3.703  -8.745  -3.912  1.00  0.00           H  
HETATM  136  H83 UNL     1      -4.648 -10.305  -3.848  1.00  0.00           H  
HETATM  137  H84 UNL     1      -5.518  -8.734  -3.769  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   87   88
CONECT   19   20   89   90
CONECT   20   21   91   92
CONECT   21   22   93   94
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   43   95
CONECT   26   27   96   97
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42  122  123  124
CONECT   43   44  125  126
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  127
CONECT   48   49
CONECT   49   50  128  129
CONECT   50   51  130  131
CONECT   51   52   53
CONECT   52  132  133  134
CONECT   53  135  136  137
END

HMDB0113891
     RDKit          3D
PE-NMe2(14:0/22:1(13Z))
137136  0  0  0  0  0  0  0  0999 V2000
   10.7879   -1.1732   -3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7357   -0.7318   -2.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371   -0.5459   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516   -0.0987   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882    0.1188    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050    1.1473    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073    2.5101    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649    3.5046    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3340    3.1430   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    2.9166    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    2.9872    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    4.0594    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    4.1465    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    2.9150    3.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    2.6143    2.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.4199    3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.2039    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.3055    2.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -0.7542    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.2249    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.3940   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -1.3923    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -1.6757    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.0949   -0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -3.0405   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -2.7958   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -1.5392    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -0.3526   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.2975   -1.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138    0.9171    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.1033   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069    3.3309   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    3.2453    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    3.0816   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249    2.8467   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    3.8108   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782    3.9154    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5278    4.9351    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9164    4.5531    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3484    3.2265    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7809    2.9140    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2079    1.5617    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -4.4594   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0595   -6.3931   -2.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6482   -7.8616   -1.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2227   -9.7602   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979   -9.2612   -3.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3418   -1.8315   -4.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4261   -0.2566   -4.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -1.7647   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640   -1.5389   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2357    0.2039   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4973   -1.5522   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    0.1361   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6040   -0.9225   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480    0.7698   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    0.3529    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.8525    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    0.8145    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716    1.2503    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437    2.5038   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3811    2.8856    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    3.7302    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Myristoyl-2-erucoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine	HMDB
PE-nme2(14:0/22:1)	HMDB
PE-nme2(14:0/22:1n9)	HMDB
PE-nme2(14:0/22:1W9)	HMDB
PE-nme2(36:1)	HMDB
DMPE(14:0/22:1(13Z))	HMDB
DMPE(14:0/22:1)	HMDB
DMPE(14:0/22:1n9)	HMDB
DMPE(14:0/22:1W9)	HMDB
DMPE(36:1)	HMDB
Dimethylphosphatidylethanolamine	HMDB
N-Dimethylphosphatidylethanolamine	HMDB
Phosphatidyl-N-dimethylethanolamine	HMDB
Phosphatidyl-N,N-dimethylethanolamine	HMDB
[2-(Dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propoxy})phosphinate	HMDB
PE-NMe2(14:0/22:1(13Z))	SMPDB

Chemical Formula

C₄₃H₈₄NO₈P

Average Molecular Weight

774.118

Monoisotopic Molecular Weight

773.593455667

IUPAC Name

[2-(dimethylamino)ethoxy]({2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propoxy})phosphinic acid

Traditional Name

2-(dimethylamino)ethoxy(2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C43H84NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3)4)39-49-42(45)35-33-31-29-27-25-16-14-12-10-8-6-2/h18-19,41H,5-17,20-40H2,1-4H3,(H,47,48)/b19-18-

InChI Key

VXOBYHGQEIWPCB-HNENSFHCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine 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

Dimethylphosphatidylethanolamines

Alternative Parents

Substituents

Dimethylphosphatidylethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
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

Endogenous (HMDB: HMDB0113891)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(14:0/22:1(13Z)) (PathBank: SMP0080451)

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	9.15	ALOGPS
logP	12.21	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	220.59 m³·mol⁻¹	ChemAxon
Polarizability	96.94 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]+	289.487	31661259
DarkChem	[M-H]-	279.35	31661259
DeepCCS	[M+H]+	261.092	30932474
DeepCCS	[M-H]-	258.696	30932474
DeepCCS	[M-2H]-	291.578	30932474
DeepCCS	[M+Na]+	267.26	30932474
AllCCS	[M+H]+	285.9	32859911
AllCCS	[M+H-H2O]+	285.7	32859911
AllCCS	[M+NH4]+	286.0	32859911
AllCCS	[M+Na]+	286.0	32859911
AllCCS	[M-H]-	280.0	32859911
AllCCS	[M+Na-2H]-	286.6	32859911
AllCCS	[M+HCOO]-	293.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.12 minutes	32390414
Predicted by Siyang on May 30, 2022	26.7985 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4746.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	347.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	994.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1481.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1217.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	738.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3126.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1029.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2745.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1113.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	699.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	357.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	318.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(14:0/22:1(13Z))	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC	4497.8	Standard polar	33892256
PE-NMe2(14:0/22:1(13Z))	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC	4726.8	Standard non polar	33892256
PE-NMe2(14:0/22:1(13Z))	[H]C(COC(=O)CCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC	5205.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(14:0/22:1(13Z)),1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C	5111.9	Semi standard non polar	33892256
PE-NMe2(14:0/22:1(13Z)),1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C	4532.2	Standard non polar	33892256
PE-NMe2(14:0/22:1(13Z)),1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C	5682.6	Standard polar	33892256
PE-NMe2(14:0/22:1(13Z)),1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C	5404.6	Semi standard non polar	33892256
PE-NMe2(14:0/22:1(13Z)),1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C	4616.5	Standard non polar	33892256
PE-NMe2(14:0/22:1(13Z)),1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C(C)(C)C	5684.8	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-NMe2(14:0/22:1(13Z)) 10V, Positive-QTOF	splash10-00di-3100002900-52db3c730cec9e3a11e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/22:1(13Z)) 20V, Positive-QTOF	splash10-00di-9100004400-7386ec3ca8573a14b393	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/22:1(13Z)) 40V, Positive-QTOF	splash10-00di-4900000000-7a1e931d26172b4bd218	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/22:1(13Z)) 10V, Negative-QTOF	splash10-00di-0200000900-2bb438e9fd6b7e5fed64	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/22:1(13Z)) 20V, Negative-QTOF	splash10-00vi-8897620600-1ca71008d93c2c588aff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(14:0/22:1(13Z)) 40V, Negative-QTOF	splash10-00or-9725000000-fcf38de194128d21f67d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(14:0/22:1(13Z))		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

74850679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131821001

PDB ID

Not Available

ChEBI ID

170210

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-NMe2(14:0/22:1(13Z)) (HMDB0113891)

MOL for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

3D MOL for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

3D SDF for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

3D-SDF for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

PDB for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

3D PDB for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

SMILES for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

INCHI for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

Structure for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

3D Structure for HMDB0113891 (PE-NMe2(14:0/22:1(13Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra