NP-MRD: Showing NP-Card for 2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid (NP0270187)

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Record Information

Version

2.0

Created at

2022-09-08 15:56:34 UTC

Updated at

2022-09-08 15:56:34 UTC

NP-MRD ID

NP0270187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid

Description

PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), also known as gpe(18:0/22:6) Or 1-stearoyl-2-docosahexaenoyl-gpe, belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Thus, PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is considered to be a glycerophosphoethanolamine lipid molecule. PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Within humans, PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) participates in a number of enzymatic reactions. In particular, cytidine monophosphate and PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) can be biosynthesized from CDP-ethanolamine and DG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) Through the action of the enzyme choline/ethanolaminephosphotransferase. In addition, PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) can be biosynthesized from PS(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)); which is mediated by the enzyme phosphatidylserine decarboxylase. 2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid is found in Trypanosoma brucei. In humans, PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is involved in phosphatidylcholine biosynthesis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231223052D          

 56 55  0  0  1  0            999 V2000
   18.6572   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9821   -5.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3070   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   -5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6318   -5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4553   -6.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0074   -5.5534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6177   -4.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3972   -6.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6826   -5.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3576   -5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0328   -5.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7079   -5.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5699   -6.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4857   -5.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9160   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3450   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0595   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7740   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2029   -5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -5.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9174   -4.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4526   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0250   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1684   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8829   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0264   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -7.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7408   -7.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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  6  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

133132  0  0  0  0  0  0  0  0999 V2000
   15.1498    1.0003   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3406    1.7467    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9295    3.1468    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7949    3.4726    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5760    2.8009    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3448    1.6218    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800    0.5127    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3460    0.0810   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391   -1.3507   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9712   -1.9576   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -0.9793   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457   -0.6543    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.4510    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776   -2.9011    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750   -3.5953   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -3.3705   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -2.4687    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812   -1.1074   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -0.0855    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.1859    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    1.2014    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8567    1.5009    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.9468    1.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    1.3665   -0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    1.3961   -1.2195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4058    0.6750   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    1.3434    0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.3807   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.1533   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    1.5860    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    0.1205    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5391   -0.3510    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -1.4823   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185   -1.1350   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4635   -0.7376   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4187   -1.7132   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8019   -1.2794    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3316   -1.2348    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9243   -0.1340   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8574    1.2117    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2469    2.2809   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9489    3.4553   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4553    3.4612   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1887    2.5672    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3807    1.1523    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8985    0.8518    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.2717   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.1302   -1.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.7369   -1.2362 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.3451   -2.5344   -1.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -2.5343   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -1.6577    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682   -2.5060    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -1.9062    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -2.3319   -0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2462    0.2828   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9862    0.3437   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9697    1.6782   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.6363    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7587    1.2266    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8362    3.9095    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6184    4.6473    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6787    3.2931   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    2.2277   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6582    1.8824    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   -0.2116    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.4275   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    0.6574   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026   -1.9495   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9954   -3.0169   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0766   -1.7150   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9691   -0.2613   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    0.4781    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450   -0.9411    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -3.3079    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7456   -3.0586    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -4.3534   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -3.7796   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -2.9321    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189   -2.4474    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -0.9863   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    0.9073   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -0.8007    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.6873    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8804    1.8992    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    1.0740    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.2075   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    0.0237    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -0.1193   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7089    1.8862   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.1688    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -0.6301    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    0.0128    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -0.6137    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231223052D          

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M  END
> <DATABASE_ID>
NP0270187

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1

> <INCHI_KEY>
XYYHNDVKALDFHQ-OXHZBIAZSA-N

> <FORMULA>
C45H78NO8P

> <MOLECULAR_WEIGHT>
792.0765

> <EXACT_MASS>
791.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.8693146161411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.05

> <JCHEM_LOGP>
11.835934739136757

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136083817

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
234.51150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      34.827 -10.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.567 -11.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.306 -10.366   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      36.087 -11.094   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.046 -11.094   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.583 -12.549   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      37.347 -10.366   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      36.620  -9.106   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      38.075 -11.626   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.608  -9.639   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      39.868 -10.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.128  -9.639   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      42.388 -10.366   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      34.664 -12.604   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       7.040 -11.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.373 -10.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.707 -11.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.041 -10.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.375 -11.094   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.708 -10.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.042 -11.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.376 -10.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.709 -11.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.043 -10.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.377 -11.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.710 -10.324   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.044 -11.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.378 -10.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.711 -11.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.045 -10.324   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.379 -11.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.712 -10.324   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.712  -8.784   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.242 -12.549   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.576 -13.319   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.909 -12.549   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.243 -12.549   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.577 -13.319   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.911 -12.549   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.244 -12.549   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.578 -13.319   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.912 -12.549   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.245 -12.549   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.579 -13.319   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.913 -12.549   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.246 -12.549   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.580 -13.319   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.914 -12.549   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.247 -12.549   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.581 -13.319   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.915 -12.549   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.248 -12.549   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.582 -13.319   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.916 -12.549   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.249 -13.319   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      31.249 -14.859   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   32                                                       
CONECT    6    2   55                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   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    5                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   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    6   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Value	Source
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	ChEBI
1-Octadecanoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine zwitterion	ChEBI
1-Stearoyl-2-docosahexaenoyl-gpe	ChEBI
1-Stearoyl-2-docosahexaenoyl-gpe (18:0/22:6)	ChEBI
GPE(18:0/22:6)	ChEBI
PE(18:0/22:6)	ChEBI
GPEtn(18:0/22:6)	HMDB
PE(40:6)	HMDB
Phophatidylethanolamine(40:6)	HMDB
Phophatidylethanolamine(18:0/22:6)	HMDB
GPEtn(40:6)	HMDB
1-Stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphoethanolamine	HMDB
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	Lipid Annotator

Chemical Formula

C₄₅H₇₈NO₈P

Average Mass

792.0765 Da

Monoisotopic Mass

791.54650 Da

IUPAC Name

(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

InChI Identifier

InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1

InChI Key

XYYHNDVKALDFHQ-OXHZBIAZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
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
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:79109 )
Diacylglycerophosphoethanolamines (LMGP02010094 )

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	9.05	ALOGPS
logP	11.84	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	234.51 m³·mol⁻¹	ChemAxon
Polarizability	93.87 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

HMDB0009012

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

9546798

PDB ID

Not Available

ChEBI ID

78266

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid (NP0270187)

MOL for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

3D MOL for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

3D SDF for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

3D-SDF for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

PDB for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

3D PDB for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

SMILES for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

INCHI for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

Structure for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)

3D Structure for NP0270187 (2-aminoethoxy((2r)-2-[(4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy)phosphinic acid)