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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:53:22 UTC

Update Date

2022-11-30 19:25:28 UTC

HMDB ID

HMDB0114116

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))

Description

PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 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(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)), in particular, consists of one chain of gamma-linolenic acid at the C-1 position and one chain of docosadienoic 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(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))
  Mrv1652309161703552D          

 58 57  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
   22.5404   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   11.4588    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
   16.9351    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2210    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5069    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7928    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0114116
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))
141140  0  0  0  0  0  0  0  0999 V2000
   -3.6369   -5.6730   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -4.6968   -4.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -3.4360   -4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -2.3266   -5.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.7175   -6.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -3.0641   -5.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -2.4934   -6.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -1.3956   -7.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -0.7465   -7.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.5177   -7.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.4992   -6.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.9954   -5.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.8874   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.2607   -4.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    2.3026   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    1.7689   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.5844   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    0.1050   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.6504   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -0.9732    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -1.4660    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -2.6497    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -3.1022    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -4.1164    3.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058   -4.7153    4.3351 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5715   -6.1928    4.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -3.9253    4.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -4.5278    5.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -3.2757    6.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -3.1979    7.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378   -3.3798    8.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -3.2852    9.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -2.3201    7.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -2.1933    2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -2.7942    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -3.7258    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464   -2.3713    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.6256    2.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -0.3621    2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.5356    3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.8596    2.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    2.6795    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    4.0144    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    4.7644    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    6.1183    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    6.8979   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    6.1634   -1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    6.9038   -2.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    6.4303   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    5.0679   -2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    5.1596   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777    4.6742   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    3.9944    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    2.5580    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7130    1.9213   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1595    0.4990   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -0.0152   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794   -5.3033   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -5.7024   -2.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -6.6613   -3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -4.4787   -4.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -5.1597   -5.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -3.1269   -3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779   -3.6550   -3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.4817   -4.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -2.0616   -5.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -3.6825   -6.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -2.0137   -7.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -3.9237   -5.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.9613   -5.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.5886   -6.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.7603   -7.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194   -1.3404   -8.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    0.8900   -8.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    2.4212   -7.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.2918   -6.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    2.4803   -6.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    2.2796   -4.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.4721   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.8473   -4.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    3.1868   -3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    2.6545   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    2.5538   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    1.3872   -3.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -0.2206   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.9353   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.8106   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -0.6785    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -3.4712    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -3.4585    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -2.2266    3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122   -2.9598    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -2.4519    5.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -3.2069    6.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4245   -3.9303    8.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -2.1979    8.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -4.2285    9.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.0280    9.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   -2.4667    9.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576   -2.3731    6.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -1.3010    7.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350   -2.4287    7.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4927   -2.2979    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -1.3051    3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8850    2.1759    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9255    3.9000    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2703    5.9679   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3808    7.8961   -0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    7.0688    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    5.1052   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    6.2428   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157    7.9408   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    7.1187   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    4.4670   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    4.6464   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6341    4.4593    1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    3.8865   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495    2.0228    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    2.5547    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    1.9690   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    2.4712   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6929   -0.4046   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    0.7862   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3373   -0.8187   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  2  0
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 11 12  1  0
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 31 32  1  0
 31 33  1  0
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 34 35  1  0
 35 36  2  0
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 41 42  1  0
 42 43  1  0
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 57141  1  0
M  END

PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))
  Mrv1652309161703552D          

 58 57  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
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   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
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   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
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   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8263   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1122   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3198   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8916   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1775   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   11.4588    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
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   17.7601    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5069    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7928    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    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
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 11 12  1  0  0  0  0
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 13 16  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  2  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  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  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114116

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13-16,19-21,25,29,31,45H,5-12,17-18,22-24,26-28,30,32-44H2,1-4H3,(H,51,52)/b15-13-,16-14-,21-19-,25-20-,31-29-

> <INCHI_KEY>
CNWNCZZOOSXFBQ-SWDSBAOOSA-N

> <FORMULA>
C47H84NO8P

> <MOLECULAR_WEIGHT>
822.162

> <EXACT_MASS>
821.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
100.28045125728114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
9.27

> <JCHEM_LOGP>
12.544942932848832

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.856061174595089

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
243.46420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0114116
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))
141140  0  0  0  0  0  0  0  0999 V2000
   -3.6369   -5.6730   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -4.6968   -4.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -3.4360   -4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -2.3266   -5.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.7175   -6.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -3.0641   -5.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -2.4934   -6.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -1.3956   -7.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -0.7465   -7.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.5177   -7.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    1.4992   -6.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    1.9954   -5.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    1.8874   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053    1.2607   -4.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583    2.3026   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    1.7689   -2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.5844   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    0.1050   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.6504   -0.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
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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      35.818  17.730   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.485  18.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.152  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.612  17.730   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.279  18.501   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.946  17.730   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.613  18.501   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.280  17.730   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.947  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   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

COMPND    HMDB0114116
HETATM    1  C1  UNL     1      -3.637  -5.673  -3.467  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.622  -4.697  -4.660  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.982  -3.436  -4.131  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.881  -2.327  -5.137  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.032  -2.718  -6.363  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.681  -3.064  -5.961  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.409  -2.493  -6.351  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.671  -1.396  -7.257  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.380  -0.747  -7.996  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.708   0.518  -7.852  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.103   1.499  -6.951  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.129   1.995  -5.992  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.034   1.887  -4.691  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.105   1.261  -4.021  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.758   2.303  -3.109  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.960   1.769  -2.382  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.630   0.584  -1.492  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.843   0.105  -0.784  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.974   0.650  -0.931  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.764  -0.973   0.072  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.899  -1.466   0.775  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.506  -2.650   1.626  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.680  -3.102   2.493  1.00  0.00           C  
HETATM   24  O3  UNL     1       4.203  -4.116   3.314  1.00  0.00           O  
HETATM   25  P1  UNL     1       5.406  -4.715   4.335  1.00  0.00           P  
HETATM   26  O4  UNL     1       5.572  -6.193   4.039  1.00  0.00           O  
HETATM   27  O5  UNL     1       6.883  -3.925   4.013  1.00  0.00           O  
HETATM   28  O6  UNL     1       4.967  -4.528   5.935  1.00  0.00           O  
HETATM   29  C22 UNL     1       5.310  -3.276   6.445  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.879  -3.198   7.890  1.00  0.00           C  
HETATM   31  N1  UNL     1       3.438  -3.380   8.037  1.00  0.00           N  
HETATM   32  C24 UNL     1       3.157  -3.285   9.470  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.704  -2.320   7.399  1.00  0.00           C  
HETATM   34  O7  UNL     1       2.501  -2.193   2.532  1.00  0.00           O  
HETATM   35  C26 UNL     1       1.229  -2.794   2.535  1.00  0.00           C  
HETATM   36  O8  UNL     1       1.068  -3.726   1.706  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.146  -2.371   3.443  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.946  -1.626   2.727  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.473  -0.362   2.047  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.084   0.536   3.093  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.600   1.860   2.603  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.462   2.680   1.917  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.087   4.014   1.459  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.050   4.764   0.774  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.616   6.118   0.310  1.00  0.00           C  
HETATM   46  C36 UNL     1      -1.702   6.898  -0.359  1.00  0.00           C  
HETATM   47  C37 UNL     1      -2.159   6.163  -1.614  1.00  0.00           C  
HETATM   48  C38 UNL     1      -3.241   6.904  -2.297  1.00  0.00           C  
HETATM   49  C39 UNL     1      -4.435   6.430  -2.530  1.00  0.00           C  
HETATM   50  C40 UNL     1      -4.884   5.068  -2.141  1.00  0.00           C  
HETATM   51  C41 UNL     1      -6.008   5.160  -1.225  1.00  0.00           C  
HETATM   52  C42 UNL     1      -5.978   4.674  -0.020  1.00  0.00           C  
HETATM   53  C43 UNL     1      -4.825   3.994   0.535  1.00  0.00           C  
HETATM   54  C44 UNL     1      -5.251   2.558   0.899  1.00  0.00           C  
HETATM   55  C45 UNL     1      -5.713   1.921  -0.416  1.00  0.00           C  
HETATM   56  C46 UNL     1      -6.159   0.499  -0.211  1.00  0.00           C  
HETATM   57  C47 UNL     1      -6.588  -0.015  -1.585  1.00  0.00           C  
HETATM   58  H1  UNL     1      -4.379  -5.303  -2.728  1.00  0.00           H  
HETATM   59  H2  UNL     1      -2.660  -5.702  -2.982  1.00  0.00           H  
HETATM   60  H3  UNL     1      -3.997  -6.661  -3.809  1.00  0.00           H  
HETATM   61  H4  UNL     1      -4.679  -4.479  -4.898  1.00  0.00           H  
HETATM   62  H5  UNL     1      -3.072  -5.160  -5.507  1.00  0.00           H  
HETATM   63  H6  UNL     1      -3.616  -3.127  -3.258  1.00  0.00           H  
HETATM   64  H7  UNL     1      -1.978  -3.655  -3.677  1.00  0.00           H  
HETATM   65  H8  UNL     1      -2.379  -1.482  -4.639  1.00  0.00           H  
HETATM   66  H9  UNL     1      -3.873  -2.062  -5.521  1.00  0.00           H  
HETATM   67  H10 UNL     1      -2.521  -3.683  -6.710  1.00  0.00           H  
HETATM   68  H11 UNL     1      -2.185  -2.014  -7.159  1.00  0.00           H  
HETATM   69  H12 UNL     1      -0.620  -3.924  -5.236  1.00  0.00           H  
HETATM   70  H13 UNL     1       1.344  -2.961  -5.876  1.00  0.00           H  
HETATM   71  H14 UNL     1       1.237  -0.589  -6.685  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.487  -1.760  -7.969  1.00  0.00           H  
HETATM   73  H16 UNL     1      -0.919  -1.340  -8.775  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.539   0.890  -8.481  1.00  0.00           H  
HETATM   75  H18 UNL     1       0.084   2.421  -7.621  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.869   1.292  -6.539  1.00  0.00           H  
HETATM   77  H20 UNL     1      -2.013   2.480  -6.447  1.00  0.00           H  
HETATM   78  H21 UNL     1      -1.837   2.280  -4.057  1.00  0.00           H  
HETATM   79  H22 UNL     1      -0.280   0.472  -3.331  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.893   0.847  -4.632  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.029   3.187  -3.720  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.011   2.654  -2.348  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.498   2.554  -1.829  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.657   1.387  -3.168  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.145  -0.221  -2.059  1.00  0.00           H  
HETATM   86  H29 UNL     1       0.907   0.935  -0.724  1.00  0.00           H  
HETATM   87  H30 UNL     1       4.614  -1.811  -0.019  1.00  0.00           H  
HETATM   88  H31 UNL     1       4.384  -0.679   1.374  1.00  0.00           H  
HETATM   89  H32 UNL     1       3.160  -3.471   0.990  1.00  0.00           H  
HETATM   90  H33 UNL     1       5.521  -3.459   1.887  1.00  0.00           H  
HETATM   91  H34 UNL     1       4.954  -2.227   3.129  1.00  0.00           H  
HETATM   92  H35 UNL     1       6.712  -2.960   4.220  1.00  0.00           H  
HETATM   93  H36 UNL     1       4.861  -2.452   5.871  1.00  0.00           H  
HETATM   94  H37 UNL     1       6.416  -3.207   6.435  1.00  0.00           H  
HETATM   95  H38 UNL     1       5.425  -3.930   8.511  1.00  0.00           H  
HETATM   96  H39 UNL     1       5.113  -2.198   8.314  1.00  0.00           H  
HETATM   97  H40 UNL     1       3.425  -4.229   9.999  1.00  0.00           H  
HETATM   98  H41 UNL     1       2.099  -3.028   9.654  1.00  0.00           H  
HETATM   99  H42 UNL     1       3.784  -2.467   9.885  1.00  0.00           H  
HETATM  100  H43 UNL     1       2.758  -2.373   6.287  1.00  0.00           H  
HETATM  101  H44 UNL     1       3.066  -1.301   7.698  1.00  0.00           H  
HETATM  102  H45 UNL     1       1.635  -2.429   7.678  1.00  0.00           H  
HETATM  103  H46 UNL     1      -0.321  -3.289   3.861  1.00  0.00           H  
HETATM  104  H47 UNL     1       0.507  -1.795   4.303  1.00  0.00           H  
HETATM  105  H48 UNL     1      -1.493  -2.298   2.032  1.00  0.00           H  
HETATM  106  H49 UNL     1      -1.684  -1.305   3.498  1.00  0.00           H  
HETATM  107  H50 UNL     1      -1.325   0.048   1.494  1.00  0.00           H  
HETATM  108  H51 UNL     1       0.322  -0.566   1.298  1.00  0.00           H  
HETATM  109  H52 UNL     1       0.993   0.011   3.516  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.606   0.642   3.965  1.00  0.00           H  
HETATM  111  H54 UNL     1       0.931   2.430   3.496  1.00  0.00           H  
HETATM  112  H55 UNL     1       1.477   1.683   1.976  1.00  0.00           H  
HETATM  113  H56 UNL     1      -0.885   2.176   1.026  1.00  0.00           H  
HETATM  114  H57 UNL     1      -1.301   2.890   2.608  1.00  0.00           H  
HETATM  115  H58 UNL     1       0.926   3.900   0.742  1.00  0.00           H  
HETATM  116  H59 UNL     1       0.437   4.616   2.319  1.00  0.00           H  
HETATM  117  H60 UNL     1      -1.322   4.132  -0.091  1.00  0.00           H  
HETATM  118  H61 UNL     1      -1.921   4.822   1.449  1.00  0.00           H  
HETATM  119  H62 UNL     1      -0.319   6.691   1.217  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.270   5.968  -0.365  1.00  0.00           H  
HETATM  121  H64 UNL     1      -1.381   7.896  -0.695  1.00  0.00           H  
HETATM  122  H65 UNL     1      -2.556   7.069   0.332  1.00  0.00           H  
HETATM  123  H66 UNL     1      -2.324   5.105  -1.457  1.00  0.00           H  
HETATM  124  H67 UNL     1      -1.254   6.243  -2.303  1.00  0.00           H  
HETATM  125  H68 UNL     1      -3.016   7.941  -2.636  1.00  0.00           H  
HETATM  126  H69 UNL     1      -5.132   7.119  -3.054  1.00  0.00           H  
HETATM  127  H70 UNL     1      -4.036   4.467  -1.886  1.00  0.00           H  
HETATM  128  H71 UNL     1      -5.316   4.646  -3.138  1.00  0.00           H  
HETATM  129  H72 UNL     1      -6.918   5.666  -1.584  1.00  0.00           H  
HETATM  130  H73 UNL     1      -6.862   4.764   0.652  1.00  0.00           H  
HETATM  131  H74 UNL     1      -4.634   4.459   1.549  1.00  0.00           H  
HETATM  132  H75 UNL     1      -3.926   3.887  -0.043  1.00  0.00           H  
HETATM  133  H76 UNL     1      -4.350   2.023   1.224  1.00  0.00           H  
HETATM  134  H77 UNL     1      -6.052   2.555   1.642  1.00  0.00           H  
HETATM  135  H78 UNL     1      -4.911   1.969  -1.174  1.00  0.00           H  
HETATM  136  H79 UNL     1      -6.578   2.471  -0.846  1.00  0.00           H  
HETATM  137  H80 UNL     1      -7.051   0.479   0.421  1.00  0.00           H  
HETATM  138  H81 UNL     1      -5.323  -0.125   0.176  1.00  0.00           H  
HETATM  139  H82 UNL     1      -5.693  -0.405  -2.149  1.00  0.00           H  
HETATM  140  H83 UNL     1      -7.002   0.786  -2.214  1.00  0.00           H  
HETATM  141  H84 UNL     1      -7.337  -0.819  -1.504  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   34   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   33
CONECT   32   97   98   99
CONECT   33  100  101  102
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49   49  125
CONECT   49   50  126
CONECT   50   51  127  128
CONECT   51   52   52  129
CONECT   52   53  130
CONECT   53   54  131  132
CONECT   54   55  133  134
CONECT   55   56  135  136
CONECT   56   57  137  138
CONECT   57  139  140  141
END

HMDB0114116
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))
141140  0  0  0  0  0  0  0  0999 V2000
   -3.6369   -5.6730   -3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -4.6968   -4.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -3.4360   -4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -2.3266   -5.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.7175   -6.3626 C   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-gamma-linolenoyl-2-docosadienoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine	SMPDB, HMDB
PE-NMe2(18:3/22:2)	SMPDB, HMDB
PE-NMe2(18:3n6/22:2n6)	SMPDB, HMDB
PE-NMe2(18:3w6/22:2w6)	SMPDB, HMDB
PE-NMe2(40:5)	SMPDB, HMDB
DMPE(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))	SMPDB, HMDB
DMPE(18:3/22:2)	SMPDB, HMDB
DMPE(18:3n6/22:2n6)	SMPDB, HMDB
DMPE(18:3w6/22:2w6)	SMPDB, HMDB
DMPE(40:5)	SMPDB, HMDB
dimethylphosphatidylethanolamine	SMPDB, HMDB
N-dimethylphosphatidylethanolamine	SMPDB, HMDB
phosphatidyl-N-dimethylethanolamine	SMPDB, HMDB
phosphatidyl-N,N-dimethylethanolamine	SMPDB, HMDB
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))	SMPDB
[2-(dimethylamino)Ethoxy]({2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinate	Generator, HMDB

Chemical Formula

C₄₇H₈₄NO₈P

Average Molecular Weight

822.162

Monoisotopic Molecular Weight

821.593455667

IUPAC Name

[2-(dimethylamino)ethoxy]({2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

Traditional Name

2-(dimethylamino)ethoxy(2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C47H84NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h13-16,19-21,25,29,31,45H,5-12,17-18,22-24,26-28,30,32-44H2,1-4H3,(H,51,52)/b15-13-,16-14-,21-19-,25-20-,31-29-

InChI Key

CNWNCZZOOSXFBQ-SWDSBAOOSA-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

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) (PathBank: SMP0014498)

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	9.27	ALOGPS
logP	12.54	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	243.46 m³·mol⁻¹	ChemAxon
Polarizability	100.28 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]+	311.627	31661259
DarkChem	[M-H]-	295.864	31661259
DeepCCS	[M+H]+	294.788	30932474
DeepCCS	[M-H]-	292.879	30932474
DeepCCS	[M-2H]-	326.117	30932474
DeepCCS	[M+Na]+	300.528	30932474
AllCCS	[M+H]+	290.0	32859911
AllCCS	[M+H-H2O]+	289.8	32859911
AllCCS	[M+NH4]+	290.1	32859911
AllCCS	[M+Na]+	290.1	32859911
AllCCS	[M-H]-	283.2	32859911
AllCCS	[M+Na-2H]-	290.8	32859911
AllCCS	[M+HCOO]-	299.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC	5230.0	Standard polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC	5159.9	Standard non polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC	5564.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC	5608.3	Semi standard non polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC	4851.2	Standard non polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)),1TMS,isomer #1	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC	5499.4	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(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 10V, Positive-QTOF	splash10-00di-3100002790-d05dccd1e56baad26345	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 20V, Positive-QTOF	splash10-00di-9200004600-6242ac09b43fa9b94e66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 40V, Positive-QTOF	splash10-00di-4920000000-9dc47b66ab18dcd2ebb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 10V, Negative-QTOF	splash10-00di-0300000090-59e07f40140aa1a15bfa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 20V, Negative-QTOF	splash10-00or-7597522020-990ed2daaee16155565c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) 40V, Negative-QTOF	splash10-00or-9632100000-8e41c54088abd34d1c6a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(18:3(6Z,9Z,12Z)/22:2(13Z,16Z))		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131821224

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)) (HMDB0114116)

MOL for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

3D MOL for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

3D SDF for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

3D-SDF for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

PDB for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

3D PDB for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

SMILES for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

INCHI for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

Structure for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

3D Structure for HMDB0114116 (PE-NMe2(18:3(6Z,9Z,12Z)/22:2(13Z,16Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra