Hmdb loader

Showing metabocard for PE-NMe2(18:3(6Z,9Z,12Z)/20:0) (HMDB0114106)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 00:52:16 UTC
Update Date2022-11-30 19:25:28 UTC
HMDB IDHMDB0114106
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(18:3(6Z,9Z,12Z)/20:0)
DescriptionPE-NMe2(18:3(6Z,9Z,12Z)/20:0) 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)/20:0), in particular, consists of one chain of gamma-linolenic acid at the C-1 position and one chain of arachidic 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
Data?1563873441
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

PE-NMe2(18:3(6Z,9Z,12Z)/20:0)
  Mrv1652303302022262D          

 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
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   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   22.8698    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

HMDB0114106
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/20:0)
139138  0  0  0  0  0  0  0  0999 V2000
    1.6156    1.2898   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.6583   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    3.6327   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    4.0282    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    3.0955    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.5372    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    1.2672    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.1799    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.5020    3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.7406    3.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -2.6809    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -3.8409    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -5.0614    2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -5.5275    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -4.6764    2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -5.4192    3.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -4.3698    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -3.0556    3.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -2.9330    4.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -1.9103    2.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.5818    3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    0.2386    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    0.3214    2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    1.2220    1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497    1.3945    1.2180 P   0  0  0  0  0  5  0  0  0  0  0  0
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    1.9396   -2.6063   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -2.6546   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -1.8451   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5658   -1.0047   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6468    0.8049   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4440    3.3569   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    4.5909   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    4.5760    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    4.8725    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    2.3837    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    3.7440    2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3526    0.5585    1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.1538    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0880   -5.8744    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5751   -5.6117    4.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234   -4.2092    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0896   -2.4228   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5603   -1.0225   -3.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1151   -4.2014   -2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -2.6024   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -1.5500   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -3.1822   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -3.6863   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -2.1668    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.8201   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -2.2791   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -1.4585    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070   -2.8565   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -1.5149   -2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261   -1.1072   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.3941   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    0.8648   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519    0.8541    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    2.2042   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7352    2.3534   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    2.4990    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065   -0.0586    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.2260    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790    1.8822    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456    0.5315    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8405    3.1757    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.0512    4.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7819    3.9068    3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3596    2.2357    3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55139  1  0
M  END
Download

3D SDF for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

PE-NMe2(18:3(6Z,9Z,12Z)/20:0)
  Mrv1652303302022262D          

 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
   22.8698    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4416    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7275    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0133    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2992    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5851    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8710    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4428    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7287    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0145    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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 15 36  1  0  0  0  0
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 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  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114106

> <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)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H84NO8P/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/h14,16,20,23,27,29,43H,5-13,15,17-19,21-22,24-26,28,30-42H2,1-4H3,(H,49,50)/b16-14-,23-20-,29-27-

> <INCHI_KEY>
JQHRYSMRIJYBBH-BUGMNRRRSA-N

> <FORMULA>
C45H84NO8P

> <MOLECULAR_WEIGHT>
798.14

> <EXACT_MASS>
797.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.43269074508146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy][2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
12.379648916182163

> <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>
232.02900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

HMDB0114106
     RDKit          3D
PE-NMe2(18:3(6Z,9Z,12Z)/20:0)
139138  0  0  0  0  0  0  0  0999 V2000
    1.6156    1.2898   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.6583   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    3.6327   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    4.0282    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    3.0955    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    2.5372    1.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    1.2672    2.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.1799    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -0.5020    3.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.7406    3.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -2.6809    2.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -3.8409    2.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -5.0614    2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -5.5275    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -4.6764    2.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -5.4192    3.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536   -4.3698    2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -3.0556    3.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -2.9330    4.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   -1.9103    2.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.5818    3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    0.2386    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3844    0.3214    2.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8934    1.2220    1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497    1.3945    1.2180 P   0  0  0  0  0  5  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(18:3(6Z,9Z,12Z)/20:0)                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
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HETATM   48  C   UNK     0      38.691  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.358  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.025  18.501   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.692  17.730   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.359  18.501   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.026  17.730   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.693  18.501   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.360  17.730   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.027  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
Download

3D PDB for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

COMPND    HMDB0114106
HETATM    1  C1  UNL     1       1.616   1.290  -0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.478   2.658  -1.493  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.651   3.633  -0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.955   4.028   0.603  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.890   3.096   1.760  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.453   2.537   1.988  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.667   1.267   2.084  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.365   0.180   1.993  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.282  -0.502   3.338  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.019  -1.741   3.527  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.231  -2.681   2.405  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.634  -3.841   2.471  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.265  -5.061   2.677  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.093  -5.527   2.888  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.267  -4.676   2.809  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.581  -5.419   3.234  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.654  -4.370   2.906  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.358  -3.056   3.583  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.895  -2.933   4.732  1.00  0.00           O  
HETATM   20  O2  UNL     1      -4.601  -1.910   2.873  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.393  -0.582   3.176  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.871   0.239   1.981  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.384   0.321   2.084  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.893   1.222   1.183  1.00  0.00           O  
HETATM   25  P1  UNL     1      -8.550   1.395   1.218  1.00  0.00           P  
HETATM   26  O4  UNL     1      -9.306   0.110   1.110  1.00  0.00           O  
HETATM   27  O5  UNL     1      -8.959   2.172   2.661  1.00  0.00           O  
HETATM   28  O6  UNL     1      -9.000   2.465  -0.056  1.00  0.00           O  
HETATM   29  C22 UNL     1      -7.906   3.339  -0.199  1.00  0.00           C  
HETATM   30  C23 UNL     1      -8.080   4.344  -1.290  1.00  0.00           C  
HETATM   31  N1  UNL     1      -8.254   3.696  -2.583  1.00  0.00           N  
HETATM   32  C24 UNL     1      -8.393   4.737  -3.580  1.00  0.00           C  
HETATM   33  C25 UNL     1      -7.007   2.987  -2.865  1.00  0.00           C  
HETATM   34  O7  UNL     1      -4.388  -0.144   0.789  1.00  0.00           O  
HETATM   35  C26 UNL     1      -3.604   0.374  -0.185  1.00  0.00           C  
HETATM   36  O8  UNL     1      -3.164   1.529   0.025  1.00  0.00           O  
HETATM   37  C27 UNL     1      -3.283  -0.383  -1.438  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.412   0.409  -2.371  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.162  -0.343  -3.631  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.488  -1.653  -3.525  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.097  -1.606  -2.949  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.448  -3.031  -2.927  1.00  0.00           C  
HETATM   43  C33 UNL     1       1.854  -3.114  -2.391  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.940  -2.606  -0.993  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.326  -2.655  -0.390  1.00  0.00           C  
HETATM   46  C36 UNL     1       4.306  -1.845  -1.199  1.00  0.00           C  
HETATM   47  C37 UNL     1       5.695  -1.829  -0.620  1.00  0.00           C  
HETATM   48  C38 UNL     1       6.566  -1.005  -1.555  1.00  0.00           C  
HETATM   49  C39 UNL     1       6.090   0.374  -1.726  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.911   1.289  -0.603  1.00  0.00           C  
HETATM   51  C41 UNL     1       7.041   1.742   0.225  1.00  0.00           C  
HETATM   52  C42 UNL     1       7.779   0.706   0.979  1.00  0.00           C  
HETATM   53  C43 UNL     1       8.898   1.353   1.813  1.00  0.00           C  
HETATM   54  C44 UNL     1       8.359   2.327   2.804  1.00  0.00           C  
HETATM   55  C45 UNL     1       9.512   2.922   3.593  1.00  0.00           C  
HETATM   56  H1  UNL     1       2.377   1.183  -0.173  1.00  0.00           H  
HETATM   57  H2  UNL     1       2.043   0.667  -1.817  1.00  0.00           H  
HETATM   58  H3  UNL     1       0.647   0.805  -0.764  1.00  0.00           H  
HETATM   59  H4  UNL     1       2.499   3.052  -1.752  1.00  0.00           H  
HETATM   60  H5  UNL     1       1.003   2.545  -2.523  1.00  0.00           H  
HETATM   61  H6  UNL     1      -0.444   3.357  -0.849  1.00  0.00           H  
HETATM   62  H7  UNL     1       0.677   4.591  -1.398  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.941   4.576   0.708  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.217   4.872   0.877  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.722   2.384   1.786  1.00  0.00           H  
HETATM   66  H11 UNL     1       1.086   3.744   2.688  1.00  0.00           H  
HETATM   67  H12 UNL     1      -1.272   3.240   2.076  1.00  0.00           H  
HETATM   68  H13 UNL     1      -1.692   0.890   2.249  1.00  0.00           H  
HETATM   69  H14 UNL     1       0.046  -0.439   1.149  1.00  0.00           H  
HETATM   70  H15 UNL     1       1.353   0.559   1.822  1.00  0.00           H  
HETATM   71  H16 UNL     1       0.467   0.154   4.215  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.032  -2.161   4.527  1.00  0.00           H  
HETATM   73  H18 UNL     1       0.288  -2.093   1.493  1.00  0.00           H  
HETATM   74  H19 UNL     1      -1.232  -2.677   2.112  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.729  -3.686   2.340  1.00  0.00           H  
HETATM   76  H21 UNL     1       1.088  -5.874   2.695  1.00  0.00           H  
HETATM   77  H22 UNL     1      -1.130  -6.185   3.836  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.235  -6.360   2.087  1.00  0.00           H  
HETATM   79  H24 UNL     1      -2.275  -3.828   3.528  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.489  -4.431   1.757  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.766  -6.282   2.607  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.575  -5.612   4.314  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.723  -4.209   1.822  1.00  0.00           H  
HETATM   84  H29 UNL     1      -5.646  -4.687   3.276  1.00  0.00           H  
HETATM   85  H30 UNL     1      -5.085  -0.309   4.010  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.399  -0.292   3.514  1.00  0.00           H  
HETATM   87  H32 UNL     1      -4.508   1.294   2.203  1.00  0.00           H  
HETATM   88  H33 UNL     1      -6.594   0.683   3.120  1.00  0.00           H  
HETATM   89  H34 UNL     1      -6.829  -0.699   2.027  1.00  0.00           H  
HETATM   90  H35 UNL     1      -9.719   2.770   2.487  1.00  0.00           H  
HETATM   91  H36 UNL     1      -7.748   3.914   0.755  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.012   2.711  -0.312  1.00  0.00           H  
HETATM   93  H38 UNL     1      -8.907   5.028  -1.053  1.00  0.00           H  
HETATM   94  H39 UNL     1      -7.161   4.951  -1.386  1.00  0.00           H  
HETATM   95  H40 UNL     1      -7.973   4.399  -4.552  1.00  0.00           H  
HETATM   96  H41 UNL     1      -7.884   5.658  -3.231  1.00  0.00           H  
HETATM   97  H42 UNL     1      -9.462   4.981  -3.636  1.00  0.00           H  
HETATM   98  H43 UNL     1      -6.959   2.870  -3.965  1.00  0.00           H  
HETATM   99  H44 UNL     1      -6.988   1.968  -2.425  1.00  0.00           H  
HETATM  100  H45 UNL     1      -6.139   3.517  -2.438  1.00  0.00           H  
HETATM  101  H46 UNL     1      -2.687  -1.278  -1.123  1.00  0.00           H  
HETATM  102  H47 UNL     1      -4.196  -0.768  -1.919  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.482   0.685  -1.844  1.00  0.00           H  
HETATM  104  H49 UNL     1      -2.963   1.338  -2.643  1.00  0.00           H  
HETATM  105  H50 UNL     1      -1.515   0.312  -4.285  1.00  0.00           H  
HETATM  106  H51 UNL     1      -3.144  -0.470  -4.152  1.00  0.00           H  
HETATM  107  H52 UNL     1      -1.401  -2.065  -4.573  1.00  0.00           H  
HETATM  108  H53 UNL     1      -2.090  -2.423  -2.987  1.00  0.00           H  
HETATM  109  H54 UNL     1      -0.084  -1.159  -1.935  1.00  0.00           H  
HETATM  110  H55 UNL     1       0.560  -1.023  -3.623  1.00  0.00           H  
HETATM  111  H56 UNL     1      -0.230  -3.692  -2.354  1.00  0.00           H  
HETATM  112  H57 UNL     1       0.416  -3.376  -3.996  1.00  0.00           H  
HETATM  113  H58 UNL     1       2.115  -4.201  -2.407  1.00  0.00           H  
HETATM  114  H59 UNL     1       2.549  -2.602  -3.091  1.00  0.00           H  
HETATM  115  H60 UNL     1       1.641  -1.550  -1.001  1.00  0.00           H  
HETATM  116  H61 UNL     1       1.219  -3.182  -0.364  1.00  0.00           H  
HETATM  117  H62 UNL     1       3.673  -3.686  -0.219  1.00  0.00           H  
HETATM  118  H63 UNL     1       3.240  -2.167   0.612  1.00  0.00           H  
HETATM  119  H64 UNL     1       3.938  -0.820  -1.244  1.00  0.00           H  
HETATM  120  H65 UNL     1       4.365  -2.279  -2.223  1.00  0.00           H  
HETATM  121  H66 UNL     1       5.723  -1.459   0.413  1.00  0.00           H  
HETATM  122  H67 UNL     1       6.107  -2.856  -0.625  1.00  0.00           H  
HETATM  123  H68 UNL     1       6.369  -1.515  -2.573  1.00  0.00           H  
HETATM  124  H69 UNL     1       7.626  -1.107  -1.433  1.00  0.00           H  
HETATM  125  H70 UNL     1       5.129   0.394  -2.348  1.00  0.00           H  
HETATM  126  H71 UNL     1       6.816   0.865  -2.467  1.00  0.00           H  
HETATM  127  H72 UNL     1       5.152   0.854   0.158  1.00  0.00           H  
HETATM  128  H73 UNL     1       5.293   2.204  -0.948  1.00  0.00           H  
HETATM  129  H74 UNL     1       7.735   2.353  -0.432  1.00  0.00           H  
HETATM  130  H75 UNL     1       6.589   2.499   0.958  1.00  0.00           H  
HETATM  131  H76 UNL     1       8.207  -0.059   0.332  1.00  0.00           H  
HETATM  132  H77 UNL     1       7.088   0.226   1.723  1.00  0.00           H  
HETATM  133  H78 UNL     1       9.579   1.882   1.092  1.00  0.00           H  
HETATM  134  H79 UNL     1       9.446   0.532   2.297  1.00  0.00           H  
HETATM  135  H80 UNL     1       7.663   1.829   3.505  1.00  0.00           H  
HETATM  136  H81 UNL     1       7.841   3.176   2.322  1.00  0.00           H  
HETATM  137  H82 UNL     1       9.154   3.051   4.641  1.00  0.00           H  
HETATM  138  H83 UNL     1       9.782   3.907   3.132  1.00  0.00           H  
HETATM  139  H84 UNL     1      10.360   2.236   3.557  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7   67
CONECT    7    8   68
CONECT    8    9   69   70
CONECT    9   10   10   71
CONECT   10   11   72
CONECT   11   12   73   74
CONECT   12   13   13   75
CONECT   13   14   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   85   86
CONECT   22   23   34   87
CONECT   23   24   88   89
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   90
CONECT   28   29
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   33
CONECT   32   95   96   97
CONECT   33   98   99  100
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53  131  132
CONECT   53   54  133  134
CONECT   54   55  135  136
CONECT   55  137  138  139
END
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SMILES for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0114106 (PE-NMe2(18:3(6Z,9Z,12Z)/20:0))

InChI=1S/C45H84NO8P/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/h14,16,20,23,27,29,43H,5-13,15,17-19,21-22,24-26,28,30-42H2,1-4H3,(H,49,50)/b16-14-,23-20-,29-27-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-gamma-linolenoyl-2-arachidoyl-sn-glycero-3-phospho-N,N-dimethylethanolamineSMPDB, HMDB
PE-NMe2(18:3/20:0)SMPDB, HMDB
PE-NMe2(18:3n6/20:0)SMPDB, HMDB
PE-NMe2(18:3w6/20:0)SMPDB, HMDB
PE-NMe2(38:3)SMPDB, HMDB
DMPE(18:3(6Z,9Z,12Z)/20:0)SMPDB, HMDB
DMPE(18:3/20:0)SMPDB, HMDB
DMPE(18:3n6/20:0)SMPDB, HMDB
DMPE(18:3w6/20:0)SMPDB, HMDB
DMPE(38:3)SMPDB, HMDB
dimethylphosphatidylethanolamineSMPDB, HMDB
N-dimethylphosphatidylethanolamineSMPDB, HMDB
phosphatidyl-N-dimethylethanolamineSMPDB, HMDB
phosphatidyl-N,N-dimethylethanolamineSMPDB, HMDB
PE-NMe2(18:3(6Z,9Z,12Z)/20:0)SMPDB
[2-(dimethylamino)Ethoxy][2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinateGenerator, HMDB
Chemical FormulaC45H84NO8P
Average Molecular Weight798.14
Monoisotopic Molecular Weight797.593455667
IUPAC Name[2-(dimethylamino)ethoxy][2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid
Traditional Name2-(dimethylamino)ethoxy(2-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H84NO8P/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/h14,16,20,23,27,29,43H,5-13,15,17-19,21-22,24-26,28,30-42H2,1-4H3,(H,49,50)/b16-14-,23-20-,29-27-
InChI KeyJQHRYSMRIJYBBH-BUGMNRRRSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentDimethylphosphatidylethanolamines
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.3ALOGPS
logP12.38ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.6 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity232.03 m³·mol⁻¹ChemAxon
Polarizability98.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+301.6431661259
DarkChem[M-H]-290.48231661259
DeepCCS[M+H]+296.08530932474
DeepCCS[M-H]-294.1930932474
DeepCCS[M-2H]-327.43230932474
DeepCCS[M+Na]+301.86430932474
AllCCS[M+H]+288.632859911
AllCCS[M+H-H2O]+288.532859911
AllCCS[M+NH4]+288.732859911
AllCCS[M+Na]+288.732859911
AllCCS[M-H]-279.432859911
AllCCS[M+Na-2H]-286.532859911
AllCCS[M+HCOO]-294.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(18:3(6Z,9Z,12Z)/20:0)[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC4857.8Standard polar33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:0)[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC4964.1Standard non polar33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:0)[H]C(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC5382.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE-NMe2(18:3(6Z,9Z,12Z)/20:0),1TMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC5377.9Semi standard non polar33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:0),1TMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC4702.1Standard non polar33892256
PE-NMe2(18:3(6Z,9Z,12Z)/20:0),1TMS,isomer #1CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(OCCN(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC5766.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 10V, Positive-QTOFsplash10-0002-4100002900-9a0492905da182ca9eb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 20V, Positive-QTOFsplash10-00di-9100006200-c423b3275c60d3251c322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 40V, Positive-QTOFsplash10-00di-4910000000-bb06bbfb0a8c4b5794c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 10V, Negative-QTOFsplash10-0002-0200000900-7b329219432ccb403bab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 20V, Negative-QTOFsplash10-00mt-7798731400-c85e3d9aefd182bfbad22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(18:3(6Z,9Z,12Z)/20:0) 40V, Negative-QTOFsplash10-00or-9742100000-29ba5b62b9256abcfe402021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131821214
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available