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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 00:52:55 UTC

Update Date

2022-11-30 19:25:28 UTC

HMDB ID

HMDB0114112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))

Description

PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 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)/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one chain of gamma-linolenic acid at the C-1 position and one chain of eicosatetraenoic 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)/20:4(8Z,11Z,14Z,17Z))
  Mrv1652309161703552D          

 56 55  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
   22.7589    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0448    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3307    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5057    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7916    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0775    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2525    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5383    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8242    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9992    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2851    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5710    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  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0114112
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
131130  0  0  0  0  0  0  0  0999 V2000
   -0.3850    3.8203    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    4.8475    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    5.8580    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    6.0834   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    5.4130   -1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.6301   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    4.3392   -2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    4.7211   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    5.5707   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    5.2630   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    4.0189   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    4.4230   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1639    4.1027   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8866    3.3004   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3748    2.0682   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912    1.3812   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2836    0.2095    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -0.4921    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296    0.4030    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.3439    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.6058    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    0.3141    1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.2993    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.1538    3.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.5710    3.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -0.4695    4.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.3369    5.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.2835    4.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.9475    5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -1.8636    5.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -1.6740    3.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -0.2680    3.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    0.1723    3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.7981    3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -0.4977    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -1.2968    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785   -2.6830    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -3.6459    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342   -4.4720   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -4.5836   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419   -6.0024   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -6.1900   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -5.2416   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -5.4054   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.3291    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.8968    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.7458   -0.8461 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2792    1.7950   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -0.7618   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.8793   -2.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.3269   -3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -0.3239   -4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.6402   -5.2523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    0.5505   -6.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.2613   -5.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    4.2172    2.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    3.6345    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    2.8715    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    5.3602    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    4.3727    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    6.4775    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    6.9309   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    6.2731   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    4.8867   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    4.2130   -3.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    3.7224   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    5.2433   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022    3.7598   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    6.4970   -2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2438    5.9515   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456    3.2863   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5915    3.4993   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4352    5.0382   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7238    4.4817    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3769    2.8549   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8330    3.8288   -2.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9735    2.3974   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9666    1.4197   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    0.9663   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4698    2.1360    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7494    0.4885    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9772   -0.5000   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2034   -1.3587    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406   -0.9416   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    1.3206    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075    0.7610    2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -1.4016    2.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    1.2333    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.0168    4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -1.2624    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -2.3494    4.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -1.2218    6.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    0.1001    5.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -1.6525    6.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.9241    5.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -1.9417    3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560   -2.4265    3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828    0.5035    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173    1.2637    3.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2519   -0.4888    4.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -1.8243    3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    0.5213    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328   -0.9489    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -2.9074    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4619   -0.9698    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
  Mrv1652309161703552D          

 56 55  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
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   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
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   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
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   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
   22.7589    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0448    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2525    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5383    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8242    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5710    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
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  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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 15 36  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 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  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114112

> <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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-24,26-27,29,43H,5-6,8,10-12,17-18,22,25,28,30-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,16-14-,21-19-,23-20-,26-24-,29-27-

> <INCHI_KEY>
ZMGBCFCXAVKJHB-VBTHWSJNSA-N

> <FORMULA>
C45H76NO8P

> <MOLECULAR_WEIGHT>
790.076

> <EXACT_MASS>
789.530855409

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.5709280924956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
8.28

> <JCHEM_LOGP>
10.931962289515502

> <ALOGPS_LOGS>
-7.08

> <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>
236.49540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0114112
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
131130  0  0  0  0  0  0  0  0999 V2000
   -0.3850    3.8203    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    4.8475    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    5.8580    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    6.0834   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    5.4130   -1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.6301   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    4.3392   -2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    4.7211   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    5.5707   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    5.2630   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    4.0189   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    4.4230   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3748    2.0682   -0.8977 C   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)/20:4(8Z,11Z,14Z,17Z))     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.305  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.875  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      65.706  22.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.280  21.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.075  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.742  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.409  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.869  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.536  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.203  20.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.663  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.330  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.997  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.664  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.331  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.998  21.390   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      42.483  18.501   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.150  17.730   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.817  18.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.277  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.944  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.611  18.501   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.071  18.501   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.738  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.405  18.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.865  18.501   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.532  17.730   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.199  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                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0114112
HETATM    1  C1  UNL     1      -0.385   3.820   1.931  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.322   4.848   1.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.613   5.858   0.549  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.846   6.083  -0.742  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.256   5.413  -1.850  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.991   4.630  -2.826  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.248   4.339  -2.826  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.257   4.721  -1.824  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.267   5.571  -2.482  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.527   5.263  -2.528  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.032   4.019  -1.919  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.932   4.423  -0.818  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.164   4.103  -0.754  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.887   3.300  -1.729  1.00  0.00           C  
HETATM   15  C15 UNL     1      -9.375   2.068  -0.898  1.00  0.00           C  
HETATM   16  C16 UNL     1      -8.091   1.381  -0.490  1.00  0.00           C  
HETATM   17  C17 UNL     1      -8.284   0.210   0.422  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.981  -0.492   0.723  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.930   0.403   1.288  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.693  -0.344   1.578  1.00  0.00           C  
HETATM   21  O1  UNL     1      -4.649  -1.606   1.668  1.00  0.00           O  
HETATM   22  O2  UNL     1      -3.494   0.314   1.769  1.00  0.00           O  
HETATM   23  C21 UNL     1      -2.288  -0.299   2.057  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.613   0.154   3.325  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.405  -0.571   3.403  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.551  -0.470   4.370  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.382   0.337   5.306  1.00  0.00           O  
HETATM   28  C24 UNL     1       1.800  -1.284   4.351  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.775  -0.947   5.417  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.991  -1.864   5.270  1.00  0.00           C  
HETATM   31  C27 UNL     1       4.657  -1.674   3.892  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.075  -0.268   3.824  1.00  0.00           C  
HETATM   33  C29 UNL     1       6.294   0.172   3.623  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.422  -0.798   3.430  1.00  0.00           C  
HETATM   35  C31 UNL     1       7.957  -0.498   2.078  1.00  0.00           C  
HETATM   36  C32 UNL     1       8.001  -1.297   1.041  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.479  -2.683   1.133  1.00  0.00           C  
HETATM   38  C34 UNL     1       8.560  -3.646   0.812  1.00  0.00           C  
HETATM   39  C35 UNL     1       8.434  -4.472  -0.199  1.00  0.00           C  
HETATM   40  C36 UNL     1       7.302  -4.584  -1.120  1.00  0.00           C  
HETATM   41  C37 UNL     1       6.742  -6.002  -1.000  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.552  -6.190  -1.910  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.424  -5.242  -1.574  1.00  0.00           C  
HETATM   44  C40 UNL     1       3.918  -5.405  -0.169  1.00  0.00           C  
HETATM   45  C41 UNL     1      -1.311  -0.329   0.893  1.00  0.00           C  
HETATM   46  O5  UNL     1      -0.947   0.897   0.407  1.00  0.00           O  
HETATM   47  P1  UNL     1       0.180   0.746  -0.846  1.00  0.00           P  
HETATM   48  O6  UNL     1       1.279   1.795  -0.657  1.00  0.00           O  
HETATM   49  O7  UNL     1       0.943  -0.762  -0.666  1.00  0.00           O  
HETATM   50  O8  UNL     1      -0.463   0.879  -2.374  1.00  0.00           O  
HETATM   51  C42 UNL     1      -0.348  -0.327  -3.024  1.00  0.00           C  
HETATM   52  C43 UNL     1      -0.871  -0.324  -4.434  1.00  0.00           C  
HETATM   53  N1  UNL     1      -0.156   0.640  -5.252  1.00  0.00           N  
HETATM   54  C44 UNL     1      -0.672   0.550  -6.583  1.00  0.00           C  
HETATM   55  C45 UNL     1       1.250   0.261  -5.254  1.00  0.00           C  
HETATM   56  H1  UNL     1      -0.479   4.217   2.967  1.00  0.00           H  
HETATM   57  H2  UNL     1      -1.435   3.635   1.575  1.00  0.00           H  
HETATM   58  H3  UNL     1       0.185   2.871   1.990  1.00  0.00           H  
HETATM   59  H4  UNL     1       1.090   5.360   1.721  1.00  0.00           H  
HETATM   60  H5  UNL     1       0.918   4.373   0.273  1.00  0.00           H  
HETATM   61  H6  UNL     1      -1.165   6.477   1.286  1.00  0.00           H  
HETATM   62  H7  UNL     1      -1.549   6.931  -0.942  1.00  0.00           H  
HETATM   63  H8  UNL     1       0.216   6.273  -2.507  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.727   4.887  -1.573  1.00  0.00           H  
HETATM   65  H10 UNL     1      -0.375   4.213  -3.714  1.00  0.00           H  
HETATM   66  H11 UNL     1      -2.586   3.722  -3.710  1.00  0.00           H  
HETATM   67  H12 UNL     1      -2.915   5.243  -0.937  1.00  0.00           H  
HETATM   68  H13 UNL     1      -3.702   3.760  -1.393  1.00  0.00           H  
HETATM   69  H14 UNL     1      -3.896   6.497  -2.938  1.00  0.00           H  
HETATM   70  H15 UNL     1      -6.244   5.952  -3.036  1.00  0.00           H  
HETATM   71  H16 UNL     1      -5.346   3.286  -1.544  1.00  0.00           H  
HETATM   72  H17 UNL     1      -6.591   3.499  -2.746  1.00  0.00           H  
HETATM   73  H18 UNL     1      -6.435   5.038  -0.042  1.00  0.00           H  
HETATM   74  H19 UNL     1      -8.724   4.482   0.138  1.00  0.00           H  
HETATM   75  H20 UNL     1      -8.377   2.855  -2.555  1.00  0.00           H  
HETATM   76  H21 UNL     1      -9.833   3.829  -2.001  1.00  0.00           H  
HETATM   77  H22 UNL     1      -9.974   2.397  -0.053  1.00  0.00           H  
HETATM   78  H23 UNL     1      -9.967   1.420  -1.544  1.00  0.00           H  
HETATM   79  H24 UNL     1      -7.563   0.966  -1.401  1.00  0.00           H  
HETATM   80  H25 UNL     1      -7.470   2.136   0.013  1.00  0.00           H  
HETATM   81  H26 UNL     1      -8.749   0.489   1.390  1.00  0.00           H  
HETATM   82  H27 UNL     1      -8.977  -0.500  -0.076  1.00  0.00           H  
HETATM   83  H28 UNL     1      -7.203  -1.359   1.389  1.00  0.00           H  
HETATM   84  H29 UNL     1      -6.641  -0.942  -0.232  1.00  0.00           H  
HETATM   85  H30 UNL     1      -5.759   1.321   0.707  1.00  0.00           H  
HETATM   86  H31 UNL     1      -6.307   0.761   2.294  1.00  0.00           H  
HETATM   87  H32 UNL     1      -2.536  -1.402   2.203  1.00  0.00           H  
HETATM   88  H33 UNL     1      -1.330   1.233   3.281  1.00  0.00           H  
HETATM   89  H34 UNL     1      -2.281   0.017   4.180  1.00  0.00           H  
HETATM   90  H35 UNL     1       2.164  -1.262   3.326  1.00  0.00           H  
HETATM   91  H36 UNL     1       1.467  -2.349   4.542  1.00  0.00           H  
HETATM   92  H37 UNL     1       2.342  -1.222   6.428  1.00  0.00           H  
HETATM   93  H38 UNL     1       3.054   0.100   5.513  1.00  0.00           H  
HETATM   94  H39 UNL     1       4.752  -1.652   6.028  1.00  0.00           H  
HETATM   95  H40 UNL     1       3.687  -2.924   5.363  1.00  0.00           H  
HETATM   96  H41 UNL     1       3.947  -1.942   3.071  1.00  0.00           H  
HETATM   97  H42 UNL     1       5.456  -2.427   3.815  1.00  0.00           H  
HETATM   98  H43 UNL     1       4.283   0.503   3.952  1.00  0.00           H  
HETATM   99  H44 UNL     1       6.517   1.264   3.589  1.00  0.00           H  
HETATM  100  H45 UNL     1       8.252  -0.489   4.159  1.00  0.00           H  
HETATM  101  H46 UNL     1       7.207  -1.824   3.586  1.00  0.00           H  
HETATM  102  H47 UNL     1       8.377   0.521   1.899  1.00  0.00           H  
HETATM  103  H48 UNL     1       8.433  -0.949   0.071  1.00  0.00           H  
HETATM  104  H49 UNL     1       7.062  -2.907   2.136  1.00  0.00           H  
HETATM  105  H50 UNL     1       6.595  -2.814   0.455  1.00  0.00           H  
HETATM  106  H51 UNL     1       9.446  -3.637   1.439  1.00  0.00           H  
HETATM  107  H52 UNL     1       9.274  -5.157  -0.371  1.00  0.00           H  
HETATM  108  H53 UNL     1       7.730  -4.538  -2.164  1.00  0.00           H  
HETATM  109  H54 UNL     1       6.523  -3.846  -1.081  1.00  0.00           H  
HETATM  110  H55 UNL     1       6.532  -6.255   0.057  1.00  0.00           H  
HETATM  111  H56 UNL     1       7.554  -6.683  -1.328  1.00  0.00           H  
HETATM  112  H57 UNL     1       5.901  -5.896  -2.937  1.00  0.00           H  
HETATM  113  H58 UNL     1       5.230  -7.230  -1.966  1.00  0.00           H  
HETATM  114  H59 UNL     1       4.665  -4.189  -1.797  1.00  0.00           H  
HETATM  115  H60 UNL     1       3.568  -5.539  -2.247  1.00  0.00           H  
HETATM  116  H61 UNL     1       3.863  -6.484   0.080  1.00  0.00           H  
HETATM  117  H62 UNL     1       4.537  -4.857   0.568  1.00  0.00           H  
HETATM  118  H63 UNL     1       2.898  -4.973  -0.121  1.00  0.00           H  
HETATM  119  H64 UNL     1      -0.462  -0.970   1.227  1.00  0.00           H  
HETATM  120  H65 UNL     1      -1.757  -0.899   0.026  1.00  0.00           H  
HETATM  121  H66 UNL     1       0.276  -1.451  -0.846  1.00  0.00           H  
HETATM  122  H67 UNL     1      -0.876  -1.171  -2.497  1.00  0.00           H  
HETATM  123  H68 UNL     1       0.729  -0.647  -3.094  1.00  0.00           H  
HETATM  124  H69 UNL     1      -0.763  -1.341  -4.838  1.00  0.00           H  
HETATM  125  H70 UNL     1      -1.954  -0.098  -4.443  1.00  0.00           H  
HETATM  126  H71 UNL     1       0.035  -0.041  -7.220  1.00  0.00           H  
HETATM  127  H72 UNL     1      -1.653   0.033  -6.613  1.00  0.00           H  
HETATM  128  H73 UNL     1      -0.759   1.528  -7.090  1.00  0.00           H  
HETATM  129  H74 UNL     1       1.785   0.681  -4.357  1.00  0.00           H  
HETATM  130  H75 UNL     1       1.356  -0.846  -5.163  1.00  0.00           H  
HETATM  131  H76 UNL     1       1.698   0.590  -6.191  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   45   87
CONECT   24   25   88   89
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   33   98
CONECT   33   34   99
CONECT   34   35  100  101
CONECT   35   36   36  102
CONECT   36   37  103
CONECT   37   38  104  105
CONECT   38   39   39  106
CONECT   39   40  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44  116  117  118
CONECT   45   46  119  120
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  121
CONECT   50   51
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54   55
CONECT   54  126  127  128
CONECT   55  129  130  131
END

HMDB0114112
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))
131130  0  0  0  0  0  0  0  0999 V2000
   -0.3850    3.8203    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    4.8475    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    5.8580    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    6.0834   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    5.4130   -1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.6301   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    4.3392   -2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    4.7211   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    5.5707   -2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267    5.2630   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    4.0189   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    4.4230   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1639    4.1027   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8866    3.3004   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3748    2.0682   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912    1.3812   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2836    0.2095    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -0.4921    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296    0.4030    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -0.3439    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.6058    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    0.3141    1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2879   -0.2993    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    0.1538    3.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -0.5710    3.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -0.4695    4.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.3369    5.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.2835    4.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -0.9475    5.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -1.8636    5.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -1.6740    3.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -0.2680    3.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    0.1723    3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224   -0.7981    3.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   -0.4977    2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -1.2968    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785   -2.6830    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -3.6459    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342   -4.4720   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -4.5836   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7419   -6.0024   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -6.1900   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -5.2416   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -5.4054   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.3291    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    0.8968    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.7458   -0.8461 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2792    1.7950   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -0.7618   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6722    0.5505   -6.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4352    3.6345    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    2.8715    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    5.3602    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    4.3727    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    6.4775    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    6.9309   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    6.2731   -2.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    4.8867   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    4.2130   -3.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5856    3.7224   -3.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    5.2433   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6655   -4.1890   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -5.5392   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -6.4841    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -4.8571    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -4.9733   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6975    0.5897   -6.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-gamma-linolenoyl-2-eicosatetraenoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine	SMPDB, HMDB
PE-NMe2(18:3/20:4)	SMPDB, HMDB
PE-NMe2(18:3n6/20:4n3)	SMPDB, HMDB
PE-NMe2(18:3w6/20:4w3)	SMPDB, HMDB
PE-NMe2(38:7)	SMPDB, HMDB
DMPE(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))	SMPDB, HMDB
DMPE(18:3/20:4)	SMPDB, HMDB
DMPE(18:3n6/20:4n3)	SMPDB, HMDB
DMPE(18:3w6/20:4w3)	SMPDB, HMDB
DMPE(38:7)	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)/20:4(8Z,11Z,14Z,17Z))	SMPDB
[2-(dimethylamino)Ethoxy]({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinate	Generator, HMDB

Chemical Formula

C₄₅H₇₆NO₈P

Average Molecular Weight

790.076

Monoisotopic Molecular Weight

789.530855409

IUPAC Name

[2-(dimethylamino)ethoxy]({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy})phosphinic acid

Traditional Name

2-(dimethylamino)ethoxy(2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-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)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C45H76NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-21,23-24,26-27,29,43H,5-6,8,10-12,17-18,22,25,28,30-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,16-14-,21-19-,23-20-,26-24-,29-27-

InChI Key

ZMGBCFCXAVKJHB-VBTHWSJNSA-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)/20:4(8Z,11Z,14Z,17Z)) (PathBank: SMP0014494)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.28	ALOGPS
logP	10.93	ChemAxon
logS	-7.1	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	39	ChemAxon
Refractivity	236.5 m³·mol⁻¹	ChemAxon
Polarizability	92.57 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]+	298.129	31661259
DarkChem	[M-H]-	287.95	31661259
DeepCCS	[M+H]+	279.987	30932474
DeepCCS	[M-H]-	277.676	30932474
DeepCCS	[M-2H]-	310.917	30932474
DeepCCS	[M+Na]+	285.727	30932474
AllCCS	[M+H]+	285.5	32859911
AllCCS	[M+H-H2O]+	285.3	32859911
AllCCS	[M+NH4]+	285.6	32859911
AllCCS	[M+Na]+	285.7	32859911
AllCCS	[M-H]-	277.5	32859911
AllCCS	[M+Na-2H]-	284.8	32859911
AllCCS	[M+HCOO]-	292.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC	5444.3	Standard polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC	4936.4	Standard non polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z))	[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC	5383.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C	5396.4	Semi standard non polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C	4728.0	Standard non polar	33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCCN(C)C)O[Si](C)(C)C	5068.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 10V, Positive-QTOF	splash10-0006-1000002900-49fc0afdab840e5ae1db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 20V, Positive-QTOF	splash10-00di-6300005900-4711d05935caf2367af5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 40V, Positive-QTOF	splash10-00di-4940000000-bd02d627264c6c61e52f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 10V, Negative-QTOF	splash10-000i-0300100900-1cefa1adb60eb79be5ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 20V, Negative-QTOF	splash10-004i-5294411100-fb93858cef16bf1f5026	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)) 40V, Negative-QTOF	splash10-0kxr-9731100000-6c76645426b1e983abfb	2021-09-22	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)/20:4(8Z,11Z,14Z,17Z))		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

131821220

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)/20:4(8Z,11Z,14Z,17Z)) (HMDB0114112)

MOL for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

3D MOL for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

3D SDF for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

3D-SDF for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

PDB for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

3D PDB for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

SMILES for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

INCHI for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

Structure for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

3D Structure for HMDB0114112 (PE-NMe2(18:3(6Z,9Z,12Z)/20:4(8Z,11Z,14Z,17Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra