MiMeDB: Showing metabocard for PE-NMe2(18:0/18:0) (MMDBc0045653)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 13:58:52 UTC

Update Date

2024-04-30 20:24:46 UTC

Metabolite ID

MMDBc0045653

Metabolite Identification

Common Name

PE-NMe2(18:0/18:0)

Description

PE-NMe2(18:0/18:0) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and 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(18:0/18:0), in particular, consists of two octadecanoyl chain at positions C-1 and C2. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.

Structure

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

PE-NMe2(18:0/18:0)
  Mrv1652303302022162D          

 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
   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
   15.5101   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7960   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
   19.2992    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5851    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8710    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4428    9.9111    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 36  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 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

HMDB0113876
     RDKit          3D
PE-NMe2(18:0/18:0)
139138  0  0  0  0  0  0  0  0999 V2000
  -14.3280    3.5764   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9244    3.2033   -2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8866    4.1575   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0246    5.5613   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0318    5.9505   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9158    5.7041   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6039    4.2772   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4386    4.1227    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456    2.6164    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519    2.3684    2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9641    0.8896    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    0.2588    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -1.2419    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217   -1.9653   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.5889   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.8702    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.6681    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -2.0149    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.9201    2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -2.4460    1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.7554    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.3854    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -4.7168    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -5.3200    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -6.7315    0.7965 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2103   -6.6600   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -8.0817    1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -6.9534    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -8.0251    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -8.1966   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -8.4572   -1.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -9.7215   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -8.3122   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -2.5983    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -2.3383    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.7647    3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -1.5497    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.3114    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -0.5883    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694   -1.3023    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   -1.1941    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.1001   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4446    1.2995   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2554    1.7757    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343    1.4732    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    2.1958   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6352    1.9542   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1835    2.5770   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2949    4.0372   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0824    4.8553   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4032    6.3446   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184    6.8387   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8387    6.7116    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7735    2.7318   -3.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3747    4.4596   -3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9603    3.7438   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8560    3.1004   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6797    2.2010   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9152    3.6882   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1545    4.1874   -4.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3214    6.2378   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0415    5.9057   -2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0059    5.5756   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2587    7.0857   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0017    6.3218   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2241    6.1170    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3730    3.6498   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4526    3.7527    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5274    4.5900    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7908    4.5186    1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2278    2.2161    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9992    2.2091    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    2.8897    3.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    2.7603    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9287    0.4607    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1642    0.6753    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3558    0.4044    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6555    0.7816    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3698   -1.6433    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156   -1.4648    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -3.0477    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848   -1.8030   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -2.2875   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -0.5675   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -2.9554    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -1.3091    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.6217   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -2.2956   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.7593    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -3.4012    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812   -3.6919    3.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -4.4647    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -5.3547    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613   -7.9926    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -7.7807    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -8.9515    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -8.9653    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528   -7.2305    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122   -9.8409   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724  -10.5897   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -9.7796   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -7.9215   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242   -9.2948   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -7.6754   -3.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -0.7231    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -2.3302    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -0.7613    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PE-NMe2(18:0/18:0)
  Mrv1652303302022162D          

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M  END
> <DATABASE_ID>
MMDBc0045653

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3,(H,47,48)

> <INCHI_KEY>
MPARAOBCZMXIRB-UHFFFAOYSA-N

> <FORMULA>
C43H86NO8P

> <MOLECULAR_WEIGHT>
776.134

> <EXACT_MASS>
775.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.51069702672928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(octadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
12.576276556182169

> <ALOGPS_LOGS>
-7.30

> <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>
219.47720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(octadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0113876
     RDKit          3D
PE-NMe2(18:0/18:0)
139138  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(18:0/18:0)                                
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      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.281  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      31.618  21.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.285  20.619   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.952  21.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.619  20.619   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      52.021  18.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.688  17.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.355  18.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.024  17.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.691  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.358  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.025  18.501   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.692  17.730   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.359  18.501   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.026  17.730   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.693  18.501   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   36                                                       
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   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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    HMDB0113876
HETATM    1  C1  UNL     1     -14.328   3.576  -2.894  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.924   3.203  -2.467  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.887   4.157  -2.996  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.025   5.561  -2.572  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.032   5.951  -1.166  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.916   5.704  -0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.604   4.277  -0.026  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.439   4.123   0.985  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.246   2.616   1.114  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.152   2.368   2.113  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.964   0.890   2.293  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.530   0.259   0.998  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.355  -1.242   1.162  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.922  -1.965  -0.049  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.555  -1.589  -0.593  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.573  -1.870   0.489  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.128  -1.668   0.164  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.346  -2.015   1.400  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.906  -1.920   2.521  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.012  -2.446   1.273  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.392  -2.755   2.522  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.929  -3.385   2.432  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.873  -4.717   1.657  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.135  -5.320   1.681  1.00  0.00           O  
HETATM   25  P1  UNL     1       2.172  -6.732   0.797  1.00  0.00           P  
HETATM   26  O4  UNL     1       3.210  -6.660  -0.322  1.00  0.00           O  
HETATM   27  O5  UNL     1       2.515  -8.082   1.745  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.671  -6.953   0.022  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.024  -8.025   0.622  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.312  -8.197  -0.069  1.00  0.00           C  
HETATM   31  N1  UNL     1      -1.106  -8.457  -1.462  1.00  0.00           N  
HETATM   32  C24 UNL     1      -0.503  -9.722  -1.740  1.00  0.00           C  
HETATM   33  C25 UNL     1      -2.302  -8.312  -2.269  1.00  0.00           C  
HETATM   34  O7  UNL     1       1.897  -2.598   1.784  1.00  0.00           O  
HETATM   35  C26 UNL     1       3.060  -2.338   2.485  1.00  0.00           C  
HETATM   36  O8  UNL     1       3.175  -2.765   3.659  1.00  0.00           O  
HETATM   37  C27 UNL     1       4.197  -1.550   1.827  1.00  0.00           C  
HETATM   38  C28 UNL     1       5.181  -1.311   2.887  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.446  -0.588   2.576  1.00  0.00           C  
HETATM   40  C30 UNL     1       7.269  -1.302   1.560  1.00  0.00           C  
HETATM   41  C31 UNL     1       6.899  -1.194   0.156  1.00  0.00           C  
HETATM   42  C32 UNL     1       7.483  -0.100  -0.637  1.00  0.00           C  
HETATM   43  C33 UNL     1       7.445   1.300  -0.246  1.00  0.00           C  
HETATM   44  C34 UNL     1       8.255   1.776   0.894  1.00  0.00           C  
HETATM   45  C35 UNL     1       9.734   1.473   0.691  1.00  0.00           C  
HETATM   46  C36 UNL     1      10.178   2.196  -0.586  1.00  0.00           C  
HETATM   47  C37 UNL     1      11.635   1.954  -0.826  1.00  0.00           C  
HETATM   48  C38 UNL     1      12.184   2.577  -2.032  1.00  0.00           C  
HETATM   49  C39 UNL     1      12.295   4.037  -2.109  1.00  0.00           C  
HETATM   50  C40 UNL     1      11.082   4.855  -1.960  1.00  0.00           C  
HETATM   51  C41 UNL     1      11.403   6.345  -2.278  1.00  0.00           C  
HETATM   52  C42 UNL     1      12.418   6.839  -1.311  1.00  0.00           C  
HETATM   53  C43 UNL     1      11.839   6.712   0.098  1.00  0.00           C  
HETATM   54  H1  UNL     1     -14.774   2.732  -3.498  1.00  0.00           H  
HETATM   55  H2  UNL     1     -14.375   4.460  -3.545  1.00  0.00           H  
HETATM   56  H3  UNL     1     -14.960   3.744  -2.014  1.00  0.00           H  
HETATM   57  H4  UNL     1     -12.856   3.100  -1.365  1.00  0.00           H  
HETATM   58  H5  UNL     1     -12.680   2.201  -2.888  1.00  0.00           H  
HETATM   59  H6  UNL     1     -10.915   3.688  -3.013  1.00  0.00           H  
HETATM   60  H7  UNL     1     -12.154   4.187  -4.140  1.00  0.00           H  
HETATM   61  H8  UNL     1     -11.321   6.238  -3.157  1.00  0.00           H  
HETATM   62  H9  UNL     1     -13.042   5.906  -2.996  1.00  0.00           H  
HETATM   63  H10 UNL     1     -13.006   5.576  -0.675  1.00  0.00           H  
HETATM   64  H11 UNL     1     -12.259   7.086  -1.165  1.00  0.00           H  
HETATM   65  H12 UNL     1     -10.002   6.322  -0.471  1.00  0.00           H  
HETATM   66  H13 UNL     1     -11.224   6.117   0.771  1.00  0.00           H  
HETATM   67  H14 UNL     1     -10.373   3.650  -0.878  1.00  0.00           H  
HETATM   68  H15 UNL     1     -11.453   3.753   0.513  1.00  0.00           H  
HETATM   69  H16 UNL     1      -8.527   4.590   0.621  1.00  0.00           H  
HETATM   70  H17 UNL     1      -9.791   4.519   1.954  1.00  0.00           H  
HETATM   71  H18 UNL     1     -10.228   2.216   1.470  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.999   2.209   0.108  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.342   2.890   3.077  1.00  0.00           H  
HETATM   74  H21 UNL     1      -7.188   2.760   1.670  1.00  0.00           H  
HETATM   75  H22 UNL     1      -8.929   0.461   2.656  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.164   0.675   3.049  1.00  0.00           H  
HETATM   77  H24 UNL     1      -8.356   0.404   0.234  1.00  0.00           H  
HETATM   78  H25 UNL     1      -6.655   0.782   0.620  1.00  0.00           H  
HETATM   79  H26 UNL     1      -8.370  -1.643   1.443  1.00  0.00           H  
HETATM   80  H27 UNL     1      -6.716  -1.465   2.064  1.00  0.00           H  
HETATM   81  H28 UNL     1      -6.881  -3.048   0.189  1.00  0.00           H  
HETATM   82  H29 UNL     1      -7.685  -1.803  -0.862  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.369  -2.287  -1.444  1.00  0.00           H  
HETATM   84  H31 UNL     1      -5.535  -0.567  -1.011  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.720  -2.955   0.773  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.773  -1.309   1.425  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.929  -0.622  -0.141  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.758  -2.296  -0.688  1.00  0.00           H  
HETATM   89  H36 UNL     1      -0.322  -1.759   3.041  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.103  -3.401   3.092  1.00  0.00           H  
HETATM   91  H38 UNL     1       1.281  -3.692   3.461  1.00  0.00           H  
HETATM   92  H39 UNL     1       0.622  -4.465   0.625  1.00  0.00           H  
HETATM   93  H40 UNL     1       0.116  -5.355   2.119  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.161  -7.993   2.660  1.00  0.00           H  
HETATM   95  H42 UNL     1      -0.164  -7.781   1.693  1.00  0.00           H  
HETATM   96  H43 UNL     1       0.628  -8.952   0.554  1.00  0.00           H  
HETATM   97  H44 UNL     1      -1.952  -8.965   0.439  1.00  0.00           H  
HETATM   98  H45 UNL     1      -1.853  -7.230   0.043  1.00  0.00           H  
HETATM   99  H46 UNL     1      -0.512  -9.841  -2.864  1.00  0.00           H  
HETATM  100  H47 UNL     1      -1.072 -10.590  -1.357  1.00  0.00           H  
HETATM  101  H48 UNL     1       0.569  -9.780  -1.470  1.00  0.00           H  
HETATM  102  H49 UNL     1      -3.166  -7.921  -1.663  1.00  0.00           H  
HETATM  103  H50 UNL     1      -2.624  -9.295  -2.702  1.00  0.00           H  
HETATM  104  H51 UNL     1      -2.080  -7.675  -3.155  1.00  0.00           H  
HETATM  105  H52 UNL     1       3.749  -0.723   1.310  1.00  0.00           H  
HETATM  106  H53 UNL     1       4.570  -2.330   1.101  1.00  0.00           H  
HETATM  107  H54 UNL     1       4.729  -0.761   3.776  1.00  0.00           H  
HETATM  108  H55 UNL     1       5.449  -2.311   3.368  1.00  0.00           H  
HETATM  109  H56 UNL     1       7.004  -0.358   3.503  1.00  0.00           H  
HETATM  110  H57 UNL     1       6.105   0.425   2.155  1.00  0.00           H  
HETATM  111  H58 UNL     1       8.351  -0.972   1.758  1.00  0.00           H  
HETATM  112  H59 UNL     1       7.354  -2.414   1.844  1.00  0.00           H  
HETATM  113  H60 UNL     1       7.089  -2.188  -0.383  1.00  0.00           H  
HETATM  114  H61 UNL     1       5.760  -1.009   0.028  1.00  0.00           H  
HETATM  115  H62 UNL     1       6.995  -0.219  -1.691  1.00  0.00           H  
HETATM  116  H63 UNL     1       8.577  -0.439  -0.829  1.00  0.00           H  
HETATM  117  H64 UNL     1       6.364   1.601  -0.010  1.00  0.00           H  
HETATM  118  H65 UNL     1       7.685   1.971  -1.135  1.00  0.00           H  
HETATM  119  H66 UNL     1       7.932   1.615   1.901  1.00  0.00           H  
HETATM  120  H67 UNL     1       8.243   2.938   0.785  1.00  0.00           H  
HETATM  121  H68 UNL     1      10.294   1.963   1.516  1.00  0.00           H  
HETATM  122  H69 UNL     1       9.976   0.413   0.685  1.00  0.00           H  
HETATM  123  H70 UNL     1       9.812   3.196  -0.502  1.00  0.00           H  
HETATM  124  H71 UNL     1       9.652   1.736  -1.472  1.00  0.00           H  
HETATM  125  H72 UNL     1      11.828   0.835  -0.861  1.00  0.00           H  
HETATM  126  H73 UNL     1      12.180   2.269   0.117  1.00  0.00           H  
HETATM  127  H74 UNL     1      13.195   2.078  -2.259  1.00  0.00           H  
HETATM  128  H75 UNL     1      11.598   2.211  -2.971  1.00  0.00           H  
HETATM  129  H76 UNL     1      13.086   4.381  -1.341  1.00  0.00           H  
HETATM  130  H77 UNL     1      12.850   4.273  -3.075  1.00  0.00           H  
HETATM  131  H78 UNL     1      10.205   4.600  -2.545  1.00  0.00           H  
HETATM  132  H79 UNL     1      10.862   4.905  -0.828  1.00  0.00           H  
HETATM  133  H80 UNL     1      11.706   6.416  -3.342  1.00  0.00           H  
HETATM  134  H81 UNL     1      10.455   6.920  -2.165  1.00  0.00           H  
HETATM  135  H82 UNL     1      12.597   7.928  -1.543  1.00  0.00           H  
HETATM  136  H83 UNL     1      13.367   6.308  -1.374  1.00  0.00           H  
HETATM  137  H84 UNL     1      12.163   7.618   0.671  1.00  0.00           H  
HETATM  138  H85 UNL     1      12.127   5.767   0.553  1.00  0.00           H  
HETATM  139  H86 UNL     1      10.721   6.812   0.020  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   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   89   90
CONECT   22   23   34   91
CONECT   23   24   92   93
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   94
CONECT   28   29
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   33
CONECT   32   99  100  101
CONECT   33  102  103  104
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53  137  138  139
END

HMDB0113876
     RDKit          3D
PE-NMe2(18:0/18:0)
139138  0  0  0  0  0  0  0  0999 V2000
  -14.3280    3.5764   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9244    3.2033   -2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8866    4.1575   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0246    5.5613   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0318    5.9505   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9158    5.7041   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6039    4.2772   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4386    4.1227    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456    2.6164    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519    2.3684    2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9641    0.8896    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    0.2588    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549   -1.2419    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217   -1.9653   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.5889   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -1.8702    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.6681    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -2.0149    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -1.9201    2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -2.4460    1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -2.7554    2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.3854    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -4.7168    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -5.3200    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -6.7315    0.7965 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2103   -6.6600   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -8.0817    1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -6.9534    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -8.0251    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -8.1966   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -8.4572   -1.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -9.7215   -1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -8.3122   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -2.5983    1.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -2.3383    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -2.7647    3.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -1.5497    1.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.3114    2.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Molecular Formula

C₄₃H₈₆NO₈P

Average Mass

776.134

Monoisotopic Mass

775.609105731

IUPAC Name

[2,3-bis(octadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

Traditional Name

2,3-bis(octadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H86NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h41H,5-40H2,1-4H3,(H,47,48)

InChI Key

MPARAOBCZMXIRB-UHFFFAOYSA-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

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.9e-05 g/L	ALOGPS
logP	9.21	ALOGPS
logP	12.58	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	44	ChemAxon
Refractivity	219.48 m³·mol⁻¹	ChemAxon
Polarizability	98.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0100000900-5c3d0c9e880dfecf520d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00u7-7792640700-32c5d2a323197b5026de	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9740210000-f21ed0eaf8a4ccdda430	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3100002900-28aa5b4c39448050117c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9200005300-89aceefc5ec41cbc9389	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-4900000000-a609e371ce01de05a3bf	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0020092	S-Adenosylmethionine	S-Adenosylhomocysteine	Phosphatidyl-N-methylethanolamine N-methyltransferase	Methylation	PathBank	31602464
MMDBr0020093	S-Adenosylmethionine	S-Adenosylhomocysteine	Phosphatidyl-N-methylethanolamine N-methyltransferase	Methylation	PathBank	31602464

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0113876

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

9547014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Showing metabocard for PE-NMe2(18:0/18:0) (MMDBc0045653)

MOL for #<Metabolite:0x00007f0bac021cf0>

3D MOL for #<Metabolite:0x00007f0bac021cf0>

3D SDF for #<Metabolite:0x00007f0bac021cf0>

3D-SDF for #<Metabolite:0x00007f0bac021cf0>

PDB for #<Metabolite:0x00007f0bac021cf0>

3D PDB for #<Metabolite:0x00007f0bac021cf0>

SMILES for #<Metabolite:0x00007f0bac021cf0>

INCHI for #<Metabolite:0x00007f0bac021cf0>

Structure for #<Metabolite:0x00007f0bac021cf0>

3D Structure for #<Metabolite:0x00007f0bac021cf0>