NP-MRD: Showing NP-Card for PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)) (NP0122225)

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Record Information

Version

2.0

Created at

2022-05-12 08:20:46 UTC

Updated at

2022-05-12 08:20:46 UTC

NP-MRD ID

NP0122225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z))

Description

PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)) belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group. PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)) is a very strong basic compound (based on its pKa). Within humans, pe-nme(18:3(9Z,12Z,15Z)/20:1(11Z)) participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and pe-nme(18:3(9Z,12Z,15Z)/20:1(11Z)) can be biosynthesized from S-adenosylmethionine and PE(18:3(9Z,12Z,15Z)/20:1(11Z)) through its interaction with the enzyme phosphatidylethanolamine N-methyltransferase. In addition, pe-nme(18:3(9Z,12Z,15Z)/20:1(11Z)) and S-adenosylmethionine can be converted into pe-nme2(18:3(9Z,12Z,15Z)/20:1(11Z)) and S-adenosylhomocysteine; which is catalyzed by the enzyme phosphatidylethanolamine N-methyltransferase. In humans, pe-nme(18:3(9Z,12Z,15Z)/20:1(11Z)) is involved in phosphatidylcholine biosynthesis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z))
  Mrv1652303302022282D          

 55 54  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
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9698   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4307   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7166   11.4588    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
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3574    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6433    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1042    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6760    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9619    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2477    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8195    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1054    9.0750    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 16  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
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
M  END

     RDKit          3D

134133  0  0  0  0  0  0  0  0999 V2000
    3.1747    4.6282   -9.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    5.1081   -9.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    6.3168   -8.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3207    3.4064    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3209    0.0689   -2.9571 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9095   -2.5540   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3359   -1.9812    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -2.5077    3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1575   -3.3686    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.3942    4.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.3679    3.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.4928    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    0.0728    3.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -1.2865    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -2.6321    2.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110   -1.4056    5.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.5973    6.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -4.4568    3.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -5.3431    4.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134   -5.5449    6.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.5685    5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -7.0197    4.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -6.0514    3.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -7.7717    5.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -8.1744    4.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -7.5389    5.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -5.9731    5.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -5.2255    3.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -6.7816    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732   -5.0376    3.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -6.3357    4.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8452   -4.8893    6.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -3.9881    5.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929   -3.6682    5.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
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 11 10  1  0
 10  9  2  0
  9  8  1  0
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  4  3  2  0
  3  2  1  0
  2  1  1  0
 22 23  1  0
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 25 24  1  6
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 28 29  1  0
 29 30  1  0
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 31 32  1  0
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 36 37  1  0
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 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
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 50 51  1  0
 51 52  1  0
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 53 54  1  0
 22 86  1  6
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 21 85  1  0
 17 82  1  0
 17 83  1  0
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 15 78  1  0
 15 79  1  0
 14 76  1  0
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 11 70  1  0
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 10 69  1  0
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 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
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 42110  1  0
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 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
 46117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 48121  1  0
 49122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 51126  1  0
 51127  1  0
 52128  1  0
 52129  1  0
 53130  1  0
 53131  1  0
 54132  1  0
 54133  1  0
 54134  1  0
M  END

PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z))
  Mrv1652303302022282D          

 55 54  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
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5077   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0795   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2231   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9698   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4307   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7166   11.4588    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
   28.7844    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7844    8.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0703    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3562    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6421    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9280    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4998    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7857    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0715    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3574    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6433    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1042    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6760    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9619    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2477    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8195    9.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1054    9.0750    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 16  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
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
M  END
> <DATABASE_ID>
NP0122225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-20,22,42,45H,4-6,8,10-12,14,16-17,21,23-41H2,1-3H3,(H,48,49)/b9-7-,15-13-,20-18-,22-19-

> <INCHI_KEY>
KEHMKMSOWUFDKH-MGBRKJJPSA-N

> <FORMULA>
C44H80NO8P

> <MOLECULAR_WEIGHT>
782.097

> <EXACT_MASS>
781.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.50212947104507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
11.894322870773896

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
227.85090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z))                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.306  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.281  22.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.076  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.743  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.410  21.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.870  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.537  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.204  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.664  21.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.331  20.619   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.998  21.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.734  17.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.401  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.861  16.940   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.528  17.711   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.195  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.862  17.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.529  16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.196  17.711   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.863  16.940   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.530  17.711   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.197  16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   16                                                       
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                                                       
CONECT   14   13                                                            
CONECT   15    2   35                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   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                                                            
CONECT   35   15   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

View in JSmol

Synonyms

Value	Source
1-alpha-linolenoyl-2-eicosenoyl-sn-glycero-3-phosphoethanolamine-N-monomethyl	SMPDB, HMDB
PE-NMe(18:3/20:1)	SMPDB, HMDB
PE-NMe(18:3n3/20:1n9)	SMPDB, HMDB
PE-NMe(18:3w3/20:1w9)	SMPDB, HMDB
PE-NMe(38:4)	SMPDB, HMDB
MMPE(18:3(9Z,12Z,15Z)/20:1(11Z))	SMPDB, HMDB
MMPE(18:3/20:1)	SMPDB, HMDB
MMPE(18:3n3/20:1n9)	SMPDB, HMDB
MMPE(18:3w3/20:1w9)	SMPDB, HMDB
MMPE(38:4)	SMPDB, HMDB
monomethylphosphatidylethanolamine	SMPDB, HMDB
N-monomethylphosphatidylethanolamine	SMPDB, HMDB
phosphatidyl-N-methylethanolamine	SMPDB, HMDB
PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z))	SMPDB
{2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinate	Generator, HMDB

Chemical Formula

C₄₄H₈₀NO₈P

Average Mass

782.0970 Da

Monoisotopic Mass

781.56216 Da

IUPAC Name

{2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid

Traditional Name

2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C44H80NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-20,22,42,45H,4-6,8,10-12,14,16-17,21,23-41H2,1-3H3,(H,48,49)/b9-7-,15-13-,20-18-,22-19-

InChI Key

KEHMKMSOWUFDKH-MGBRKJJPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Monomethylphosphatidylethanolamines

Alternative Parents

Substituents

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	8.97	ALOGPS
logP	11.89	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	227.85 m³·mol⁻¹	ChemAxon
Polarizability	95.5 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

External Links

HMDB ID

HMDB0113234

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

131820347

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)) (NP0122225)

MOL for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

3D MOL for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

3D SDF for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

3D-SDF for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

PDB for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

3D PDB for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

SMILES for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

INCHI for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

Structure for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))

3D Structure for NP0122225 (PE-NMe(18:3(9Z,12Z,15Z)/20:1(11Z)))