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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-05-17 01:25:22 UTC

Update Date

2022-03-07 03:17:46 UTC

HMDB ID

HMDB0060501

Secondary Accession Numbers

HMDB60501

Metabolite Identification

Common Name

Phosphatidylethanolamine

Description

Phosphatidylethanolamine (cephalin, sometimes abbreviated PE) is a lipid found in biological membranes. It is synthesized by the addition of CDP-ethanolamine to diglyceride, releasing CMP. S-adenosyl methionine can subsequently methylate the amine of phosphatidyl ethanolamine to yield phosphatidyl choline. Cephalin is a phospholipid, which is a lipid derivative. It is not to be confused with the molecule of the same name that is an alkaloid constituent of Ipecac. (Wikipedia )

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652306251823472D          

 52 51  0  0  1  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0275   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4066   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6921   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9776   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5487   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8329   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999  -10.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249  -10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5960   -7.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 35  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 47 37  1  0  0  0  0
 47 40  1  0  0  0  0
 48 36  1  0  0  0  0
 49 38  1  0  0  0  0
 39 50  1  1  0  0  0
 50 41  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 39 52  1  1  0  0  0
M  END

HMDB0060501
     RDKit          3D
Phosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
   13.3865    3.5600   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6380    3.0782   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9356    1.6513   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    0.6919    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867    0.1654    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7323    1.0712    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.2310    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.2611    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    0.7160    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.8735    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.7751   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875    2.3706   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    1.7699   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.4712   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    0.0978   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.9992   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    1.0872   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.2194   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.1099   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.5163   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7850   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -1.7977    0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5686    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -2.6188    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.5482    3.3521 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.8579   -1.7867    3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.6817    4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -4.0830    3.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -5.0987    3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -6.4145    3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -6.4431    4.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.8370   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.2284   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -2.4765   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.2753   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653   -0.9167   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -1.9755   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1134   -2.5574   -3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -3.1450   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430   -3.6942   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3751   -2.9777   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864   -1.9184   -3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9955   -0.5762   -3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621    0.0275   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9329    1.4136   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4084    2.0956   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0750    1.3572    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5901    2.1097    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269    3.4999    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322    4.1444    3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    5.5516    3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9217   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5975    3.7052   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    4.5999   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7418    3.5742    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4886    3.6173   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0804    1.6151   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9920    1.2608   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -0.2552    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.0481    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523   -0.4192   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   -0.7071    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820    1.7436    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    1.6029   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145   -0.3846   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515   -0.3058    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    1.8226    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    2.0443   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -0.0184   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    0.1877    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    1.6127    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    2.5057    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    3.4739   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    3.5642   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.8128   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    3.3577   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.5922   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    1.7460   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384   -0.3178   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.1817   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.9074   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.2023   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.5409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    2.0020   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.7862   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.4861   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.9703   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -2.5942   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.7969    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.6290    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.6266    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -1.3238    5.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -5.0553    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -5.0113    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -6.5285    4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -7.2913    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -6.5020    3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -5.6324    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    0.5217   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.2461   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -1.3291   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -0.0813   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.7748   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.4969   -3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100   -2.0091   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829   -3.5149   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930   -2.3341   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -3.9261   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442   -4.4282   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0228   -4.5261   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643   -2.5442   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2610   -3.7459   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306251823472D          

 52 51  0  0  1  0            999 V2000
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 47 37  1  0  0  0  0
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 49 38  1  0  0  0  0
 39 50  1  1  0  0  0
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 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 39 52  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060501

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1

> <INCHI_KEY>
LVNGJLRDBYCPGB-KDXMTYKHSA-N

> <FORMULA>
C41H82NO8P

> <MOLECULAR_WEIGHT>
748.0654

> <EXACT_MASS>
747.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69982679943321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
12.229190019136755

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
209.40789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2S)-2,3-bis(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060501
     RDKit          3D
Phosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
   13.3865    3.5600   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6380    3.0782   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9356    1.6513   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    0.6919    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867    0.1654    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7323    1.0712    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.2310    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.2611    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    0.7160    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.8735    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.7751   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875    2.3706   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    1.7699   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.4712   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    0.0978   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.9992   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    1.0872   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.2194   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4910   -0.5163   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7850   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -1.7977    0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5686    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -2.6188    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.5482    3.3521 P   0  0  1  0  0  5  0  0  0  0  0  0
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   -0.5298   -1.6817    4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5807   -5.0987    3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3188   -6.4431    4.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.8370   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8013   -3.1450   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430   -3.6942   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3751   -2.9777   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864   -1.9184   -3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9955   -0.5762   -3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621    0.0275   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9329    1.4136   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4084    2.0956   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0750    1.3572    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5901    2.1097    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269    3.4999    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322    4.1444    3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    5.5516    3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5975    3.7052   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    4.5999   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7418    3.5742    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4886    3.6173   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0804    1.6151   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9920    1.2608   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -0.2552    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.0481    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523   -0.4192   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   -0.7071    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820    1.7436    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    1.6029   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145   -0.3846   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515   -0.3058    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    1.8226    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    2.0443   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -0.0184   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3865    2.5057    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    3.4739   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8372    1.8128   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    3.3577   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9358    1.7460   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384   -0.3178   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0384   -0.9074   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1639    0.5409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    2.0020   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.7862   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.4861   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.9703   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -2.5942   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.7969    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.6290    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.6266    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -1.3238    5.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -5.0553    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3723   -6.5285    4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -7.2913    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -6.5020    3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -5.6324    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    0.5217   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.2461   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -1.3291   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -0.0813   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.7748   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.4969   -3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100   -2.0091   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829   -3.5149   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930   -2.3341   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -3.9261   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442   -4.4282   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0228   -4.5261   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643   -2.5442   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2610   -3.7459   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2834   -2.2492   -4.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7315   -1.7836   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -0.4748   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3488    0.1204   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6366    0.1588   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3160   -0.5873   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002    2.0452   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8140    1.3376   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9255    3.0970   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5200    2.2245   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9707    1.2216    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5288    0.3473    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4509    1.5319    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6997    2.2274    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    4.0973    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9244    3.5277    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7187    4.1871    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3746    3.5225    4.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6571    6.2337    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897    5.5267    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348    5.8852    4.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0     -24.227 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.786 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.452 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.119 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.785 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.451 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.118 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.784 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.450 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.117 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.783 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.449 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.116 -13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.890 -12.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.630 -18.520   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.090 -18.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.446 -14.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.400 -19.854   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.240 -17.187   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.780 -18.727   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.221 -13.337   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.320 -17.187   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.780 -15.647   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0       3.780 -17.187   0.000  0.00  0.00           P+0
HETATM   52  H   UNK     0       1.113 -14.107   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   40                                                       
CONECT   34   32   41                                                       
CONECT   35   36   42                                                       
CONECT   36   35   48                                                       
CONECT   37   39   47                                                       
CONECT   38   39   49                                                       
CONECT   39   37   38   50   52                                             
CONECT   40   33   43   47                                                  
CONECT   41   34   44   50                                                  
CONECT   42   35                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   51                                                            
CONECT   46   51                                                            
CONECT   47   37   40                                                       
CONECT   48   36   51                                                       
CONECT   49   38   51                                                       
CONECT   50   39   41                                                       
CONECT   51   45   46   48   49                                             
CONECT   52   39                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

COMPND    HMDB0060501
HETATM    1  C1  UNL     1      13.386   3.560  -1.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.638   3.078  -0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.936   1.651  -0.333  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.235   0.692   0.474  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.887   0.165   0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.732   1.071   0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.403   0.231   0.499  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.322   1.261   0.566  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.928   0.716   0.614  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.953   1.873   0.654  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.032   2.775  -0.492  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.888   2.371  -1.877  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.714   1.770  -2.488  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.139   0.471  -2.196  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.596   0.098  -0.880  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.518   0.999  -0.378  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.316   1.087  -1.252  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.651  -0.219  -1.368  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.088  -1.110  -2.110  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.491  -0.516  -0.642  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.114  -1.785  -0.764  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.384  -1.798   0.079  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.962  -1.569   1.504  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.058  -2.619   1.797  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.538  -2.548   3.352  1.00  0.00           P  
HETATM   26  O4  UNL     1       1.858  -1.787   3.338  1.00  0.00           O  
HETATM   27  O5  UNL     1      -0.530  -1.682   4.348  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.877  -4.083   3.988  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.581  -5.099   3.112  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.907  -6.415   3.750  1.00  0.00           C  
HETATM   31  N1  UNL     1       2.319  -6.443   4.075  1.00  0.00           N  
HETATM   32  O7  UNL     1      -2.305  -0.837  -0.404  1.00  0.00           O  
HETATM   33  C24 UNL     1      -3.566  -1.228  -0.840  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.795  -2.477  -0.743  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.548  -0.275  -1.369  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.865  -0.917  -1.748  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.747  -1.975  -2.798  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.113  -2.557  -3.141  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.801  -3.145  -1.971  1.00  0.00           C  
HETATM   40  C30 UNL     1      -9.143  -3.694  -2.190  1.00  0.00           C  
HETATM   41  C31 UNL     1     -10.375  -2.978  -2.377  1.00  0.00           C  
HETATM   42  C32 UNL     1     -10.586  -1.918  -3.354  1.00  0.00           C  
HETATM   43  C33 UNL     1      -9.995  -0.576  -3.116  1.00  0.00           C  
HETATM   44  C34 UNL     1     -10.562   0.027  -1.804  1.00  0.00           C  
HETATM   45  C35 UNL     1      -9.933   1.414  -1.636  1.00  0.00           C  
HETATM   46  C36 UNL     1     -10.408   2.096  -0.395  1.00  0.00           C  
HETATM   47  C37 UNL     1     -10.075   1.357   0.866  1.00  0.00           C  
HETATM   48  C38 UNL     1     -10.590   2.110   2.045  1.00  0.00           C  
HETATM   49  C39 UNL     1     -10.027   3.500   2.182  1.00  0.00           C  
HETATM   50  C40 UNL     1     -10.632   4.144   3.431  1.00  0.00           C  
HETATM   51  C41 UNL     1     -10.057   5.552   3.558  1.00  0.00           C  
HETATM   52  H1  UNL     1      12.983   2.922  -1.877  1.00  0.00           H  
HETATM   53  H2  UNL     1      12.597   3.705  -0.307  1.00  0.00           H  
HETATM   54  H3  UNL     1      13.538   4.600  -1.512  1.00  0.00           H  
HETATM   55  H4  UNL     1      14.742   3.574   0.575  1.00  0.00           H  
HETATM   56  H5  UNL     1      15.489   3.617  -1.033  1.00  0.00           H  
HETATM   57  H6  UNL     1      16.080   1.615  -0.065  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.992   1.261  -1.438  1.00  0.00           H  
HETATM   59  H8  UNL     1      14.952  -0.255   0.519  1.00  0.00           H  
HETATM   60  H9  UNL     1      14.402   1.048   1.601  1.00  0.00           H  
HETATM   61  H10 UNL     1      12.852  -0.419  -0.629  1.00  0.00           H  
HETATM   62  H11 UNL     1      12.776  -0.707   1.122  1.00  0.00           H  
HETATM   63  H12 UNL     1      11.782   1.744   1.300  1.00  0.00           H  
HETATM   64  H13 UNL     1      11.658   1.603  -0.536  1.00  0.00           H  
HETATM   65  H14 UNL     1      10.415  -0.385  -0.398  1.00  0.00           H  
HETATM   66  H15 UNL     1      10.451  -0.306   1.451  1.00  0.00           H  
HETATM   67  H16 UNL     1       9.482   1.823   1.535  1.00  0.00           H  
HETATM   68  H17 UNL     1       9.462   2.044  -0.230  1.00  0.00           H  
HETATM   69  H18 UNL     1       7.707  -0.018  -0.172  1.00  0.00           H  
HETATM   70  H19 UNL     1       7.818   0.188   1.587  1.00  0.00           H  
HETATM   71  H20 UNL     1       5.975   1.613   1.055  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.387   2.506   1.542  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.951   3.474  -0.373  1.00  0.00           H  
HETATM   74  H23 UNL     1       6.203   3.564  -0.304  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.837   1.813  -2.250  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.061   3.358  -2.488  1.00  0.00           H  
HETATM   77  H26 UNL     1       4.894   2.592  -2.509  1.00  0.00           H  
HETATM   78  H27 UNL     1       5.936   1.746  -3.638  1.00  0.00           H  
HETATM   79  H28 UNL     1       5.938  -0.318  -2.443  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.344   0.182  -2.979  1.00  0.00           H  
HETATM   81  H30 UNL     1       4.038  -0.907  -1.070  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.283  -0.202  -0.094  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.164   0.541   0.597  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.902   2.002  -0.063  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.575   1.786  -0.798  1.00  0.00           H  
HETATM   86  H35 UNL     1       2.580   1.486  -2.260  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.365  -1.970  -1.835  1.00  0.00           H  
HETATM   88  H37 UNL     1       0.533  -2.594  -0.372  1.00  0.00           H  
HETATM   89  H38 UNL     1      -1.822  -2.797   0.016  1.00  0.00           H  
HETATM   90  H39 UNL     1      -0.372  -0.629   1.637  1.00  0.00           H  
HETATM   91  H40 UNL     1      -1.804  -1.627   2.210  1.00  0.00           H  
HETATM   92  H41 UNL     1       0.031  -1.324   5.092  1.00  0.00           H  
HETATM   93  H42 UNL     1      -0.452  -5.055   2.712  1.00  0.00           H  
HETATM   94  H43 UNL     1       1.243  -5.011   2.206  1.00  0.00           H  
HETATM   95  H44 UNL     1       0.372  -6.529   4.721  1.00  0.00           H  
HETATM   96  H45 UNL     1       0.667  -7.291   3.112  1.00  0.00           H  
HETATM   97  H46 UNL     1       2.934  -6.502   3.236  1.00  0.00           H  
HETATM   98  H47 UNL     1       2.569  -5.632   4.675  1.00  0.00           H  
HETATM   99  H48 UNL     1      -4.764   0.522  -0.623  1.00  0.00           H  
HETATM  100  H49 UNL     1      -4.173   0.246  -2.275  1.00  0.00           H  
HETATM  101  H50 UNL     1      -6.272  -1.329  -0.789  1.00  0.00           H  
HETATM  102  H51 UNL     1      -6.517  -0.081  -2.101  1.00  0.00           H  
HETATM  103  H52 UNL     1      -5.038  -2.775  -2.592  1.00  0.00           H  
HETATM  104  H53 UNL     1      -5.398  -1.497  -3.764  1.00  0.00           H  
HETATM  105  H54 UNL     1      -7.710  -2.009  -3.823  1.00  0.00           H  
HETATM  106  H55 UNL     1      -6.783  -3.515  -3.762  1.00  0.00           H  
HETATM  107  H56 UNL     1      -7.893  -2.334  -1.179  1.00  0.00           H  
HETATM  108  H57 UNL     1      -7.116  -3.926  -1.494  1.00  0.00           H  
HETATM  109  H58 UNL     1      -9.344  -4.428  -1.302  1.00  0.00           H  
HETATM  110  H59 UNL     1      -9.023  -4.526  -3.019  1.00  0.00           H  
HETATM  111  H60 UNL     1     -10.664  -2.544  -1.323  1.00  0.00           H  
HETATM  112  H61 UNL     1     -11.261  -3.746  -2.467  1.00  0.00           H  
HETATM  113  H62 UNL     1     -10.283  -2.249  -4.414  1.00  0.00           H  
HETATM  114  H63 UNL     1     -11.731  -1.784  -3.469  1.00  0.00           H  
HETATM  115  H64 UNL     1      -8.940  -0.475  -3.086  1.00  0.00           H  
HETATM  116  H65 UNL     1     -10.349   0.120  -3.961  1.00  0.00           H  
HETATM  117  H66 UNL     1     -11.637   0.159  -1.947  1.00  0.00           H  
HETATM  118  H67 UNL     1     -10.316  -0.587  -0.940  1.00  0.00           H  
HETATM  119  H68 UNL     1     -10.200   2.045  -2.506  1.00  0.00           H  
HETATM  120  H69 UNL     1      -8.814   1.338  -1.591  1.00  0.00           H  
HETATM  121  H70 UNL     1      -9.926   3.097  -0.346  1.00  0.00           H  
HETATM  122  H71 UNL     1     -11.520   2.225  -0.467  1.00  0.00           H  
HETATM  123  H72 UNL     1      -8.971   1.222   0.880  1.00  0.00           H  
HETATM  124  H73 UNL     1     -10.529   0.347   0.883  1.00  0.00           H  
HETATM  125  H74 UNL     1     -10.451   1.532   2.988  1.00  0.00           H  
HETATM  126  H75 UNL     1     -11.700   2.227   1.917  1.00  0.00           H  
HETATM  127  H76 UNL     1     -10.423   4.097   1.307  1.00  0.00           H  
HETATM  128  H77 UNL     1      -8.924   3.528   2.212  1.00  0.00           H  
HETATM  129  H78 UNL     1     -11.719   4.187   3.304  1.00  0.00           H  
HETATM  130  H79 UNL     1     -10.375   3.523   4.294  1.00  0.00           H  
HETATM  131  H80 UNL     1     -10.657   6.234   2.908  1.00  0.00           H  
HETATM  132  H81 UNL     1      -8.990   5.527   3.223  1.00  0.00           H  
HETATM  133  H82 UNL     1     -10.135   5.885   4.610  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   32   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   97   98
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51  131  132  133
END

HMDB0060501
     RDKit          3D
Phosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
   13.3865    3.5600   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6380    3.0782   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9356    1.6513   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    0.6919    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867    0.1654    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7323    1.0712    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.2310    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.2611    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    0.7160    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.8735    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.7751   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875    2.3706   -1.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    1.7699   -2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386    0.4712   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    0.0978   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.9992   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    1.0872   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.2194   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.1099   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.5163   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7850   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -1.7977    0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5686    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -2.6188    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.5482    3.3521 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.8579   -1.7867    3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.6817    4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -4.0830    3.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -5.0987    3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -6.4145    3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -6.4431    4.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -0.8370   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5664   -1.2284   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -2.4765   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.2753   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653   -0.9167   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -1.9755   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1134   -2.5574   -3.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -3.1450   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430   -3.6942   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3751   -2.9777   -2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864   -1.9184   -3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9955   -0.5762   -3.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5621    0.0275   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9329    1.4136   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4084    2.0956   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0750    1.3572    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5901    2.1097    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269    3.4999    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322    4.1444    3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    5.5516    3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9217   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5975    3.7052   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    4.5999   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7418    3.5742    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4886    3.6173   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0804    1.6151   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9920    1.2608   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -0.2552    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.0481    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523   -0.4192   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   -0.7071    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820    1.7436    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    1.6029   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145   -0.3846   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515   -0.3058    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    1.8226    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    2.0443   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -0.0184   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    0.1877    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    1.6127    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    2.5057    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    3.4739   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    3.5642   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.8128   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    3.3577   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.5922   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    1.7460   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384   -0.3178   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.1817   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.9074   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.2023   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.5409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    2.0020   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.7862   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.4861   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.9703   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -2.5942   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5690   -5.6324    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3982   -1.4969   -3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100   -2.0091   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0228   -4.5261   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643   -2.5442   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7315   -1.7836   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -0.4748   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3488    0.1204   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6366    0.1588   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3160   -0.5873   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002    2.0452   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8140    1.3376   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9255    3.0970   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5200    2.2245   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9707    1.2216    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4509    1.5319    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6997    2.2274    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    4.0973    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9244    3.5277    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7187    4.1871    3.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3746    3.5225    4.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6571    6.2337    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897    5.5267    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348    5.8852    4.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₈₂NO₈P

Average Molecular Weight

748.0654

Monoisotopic Molecular Weight

747.577805117

IUPAC Name

(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2S)-2,3-bis(octadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1

InChI Key

LVNGJLRDBYCPGB-KDXMTYKHSA-N

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-distearoylphosphatidylethanolamine (CHEBI:47767 )

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0060501)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 17440431)

Tissue

All Tissues (HMDB: HMDB0060501)

Cellular substructure

Membrane (HMDB: HMDB0060501)
Extracellular (HMDB: HMDB0060501)
Cell membrane (HMDB: HMDB0060501)
Intracellular membrane (HMDB: HMDB0060501)

Organ

Brain (HMDB: HMDB0060501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0060501)

Source

Exogenous

Exogenous (HMDB: HMDB0060501)

Food

Food (HMDB: HMDB0060501)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Soy

Soy bean (FooDB: FOOD00085)

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Spinach (FooDB: FOOD00178)

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Berry

Common grape (FooDB: FOOD00204)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)
Sunflower (FooDB: FOOD00086)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Other pulse

White lupine (FooDB: FOOD00403)

Cereal and cereal product

Cereal

Common wheat (FooDB: FOOD00187)

Endogenous

Endogenous (HMDB: HMDB0060501)

Plant

Animal

Animal (HMDB: HMDB0060501)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0060501)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0060501)

Lipid metabolism pathway (HMDB: HMDB0060501)

Cellular process

Cell signaling (HMDB: HMDB0060501)

Biochemical process

Lipid transport (HMDB: HMDB0060501)

Role

Biological role

Energy source (HMDB: HMDB0060501)
Hemostat (HMDB: HMDB0060501)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0060501)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0060501)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.4e-05 g/L	ALOGPS
logP	8.91	ALOGPS
logP	12.23	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	43	ChemAxon
Refractivity	209.41 m³·mol⁻¹	ChemAxon
Polarizability	94.7 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	284.843	31661259
DarkChem	[M-H]-	270.336	31661259
DeepCCS	[M+H]+	273.059	30932474
DeepCCS	[M-H]-	270.663	30932474
DeepCCS	[M-2H]-	303.547	30932474
DeepCCS	[M+Na]+	278.971	30932474
AllCCS	[M+H]+	290.5	32859911
AllCCS	[M+H-H2O]+	290.4	32859911
AllCCS	[M+NH4]+	290.5	32859911
AllCCS	[M+Na]+	290.5	32859911
AllCCS	[M-H]-	277.1	32859911
AllCCS	[M+Na-2H]-	281.8	32859911
AllCCS	[M+HCOO]-	287.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5209.8	Semi standard non polar	33892256
Phosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4743.7	Standard non polar	33892256
Phosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	7265.5	Standard polar	33892256
Phosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5258.3	Semi standard non polar	33892256
Phosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4924.1	Standard non polar	33892256
Phosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	7001.3	Standard polar	33892256
Phosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5225.6	Semi standard non polar	33892256
Phosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4856.7	Standard non polar	33892256
Phosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5890.6	Standard polar	33892256
Phosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5585.8	Semi standard non polar	33892256
Phosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4896.4	Standard non polar	33892256
Phosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	6566.7	Standard polar	33892256
Phosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5559.3	Semi standard non polar	33892256
Phosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4813.0	Standard non polar	33892256
Phosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	7187.9	Standard polar	33892256
Phosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5558.1	Semi standard non polar	33892256
Phosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5009.7	Standard non polar	33892256
Phosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	6835.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Negative-QTOF	splash10-0002-0010000900-60329d5a7c12551bbc42	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Negative-QTOF	splash10-0002-0010000900-60329d5a7c12551bbc42	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Negative-QTOF	splash10-001j-0390300600-067b245407347d117669	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Positive-QTOF	splash10-0002-0000001900-4a7b6d9013d36f909f90	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Positive-QTOF	splash10-0a4j-0001309700-eeada937f3ad0f7968a8	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Positive-QTOF	splash10-0a4i-0001309300-f72f58cbd9cb16b1f4d2	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Positive-QTOF	splash10-0002-0000001900-bbbbfd5d071fd445575f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Positive-QTOF	splash10-0a4j-0001309700-96819fbf9850a4df1ffe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Positive-QTOF	splash10-0a4i-0001309300-60566be72def6d31ad0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Positive-QTOF	splash10-00di-0000001900-50a418c4f44c815f6289	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Positive-QTOF	splash10-00fr-0000001900-34619ad7f9118f8f3038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Positive-QTOF	splash10-004i-0100101900-6718aff73f7bb076a558	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Negative-QTOF	splash10-0002-0010000900-6bd6d72f410de62ad700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Negative-QTOF	splash10-0002-0010000900-6bd6d72f410de62ad700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Negative-QTOF	splash10-001j-0390300600-96208b51ba43ac55e684	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17440431	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Schizophrenia	17440431	details

Associated Disorders and Diseases

Disease References

Schizophrenia
Kaddurah-Daouk R, McEvoy J, Baillie RA, Lee D, Yao JK, Doraiswamy PM, Krishnan KR: Metabolomic mapping of atypical antipsychotic effects in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):934-45. Epub 2007 Apr 17. [PubMed:17440431 ]

Associated OMIM IDs

181500 (Schizophrenia)

External Links

DrugBank ID

DB01966

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosphatidylethanolamine

METLIN ID

Not Available

PubChem Compound

17754131

PDB ID

Not Available

ChEBI ID

47767

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Enzymes

Enzyme Details

1. Phosphatidylethanolamine N-methyltransferase

General function:: Involved in N-methyltransferase activity
Specific function:: Catalyzes three sequential methylation reactions of phosphatidylethanolamine (PE) by AdoMet, thereby producing phosphatidylcholine (PC).
Gene Name:: PEMT
Uniprot ID:: Q9UBM1
Molecular weight:: 23697.395

Reactions

S-Adenosylmethionine + Phosphatidylethanolamine → S-Adenosylhomocysteine + phosphatidyl-N-methylethanolamine	details

Enzyme Details

2. Phosphatidylserine decarboxylase proenzyme

General function:: Involved in phosphatidylserine decarboxylase activity
Specific function:: Not Available
Gene Name:: PISD
Uniprot ID:: Q9UG56
Molecular weight:: 43046.33

Reactions

Phosphatidyl-L-serine → Phosphatidylethanolamine + CO(2)	details

Showing metabocard for Phosphatidylethanolamine (HMDB0060501)

MOL for HMDB0060501 (Phosphatidylethanolamine)

3D MOL for HMDB0060501 (Phosphatidylethanolamine)

3D SDF for HMDB0060501 (Phosphatidylethanolamine)

3D-SDF for HMDB0060501 (Phosphatidylethanolamine)

PDB for HMDB0060501 (Phosphatidylethanolamine)

3D PDB for HMDB0060501 (Phosphatidylethanolamine)

SMILES for HMDB0060501 (Phosphatidylethanolamine)

INCHI for HMDB0060501 (Phosphatidylethanolamine)

Structure for HMDB0060501 (Phosphatidylethanolamine)

3D Structure for HMDB0060501 (Phosphatidylethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

Enzymes

Reactions

Reactions