MiMeDB: Showing metabocard for LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) (MMDBc0060365)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-09 19:34:30 UTC

Update Date

2023-02-09 19:34:30 UTC

Metabolite ID

MMDBc0060365

Metabolite Identification

Common Name

LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)

Description

is a lysophospholipid. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position.LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0), in particular, consists of one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl chain. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic however it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Some LPLs serve important signaling functions such as lysophosphatidic acid. Lysophosphatidylethanolamines (LPEs) can function as plant growth regulators with several diverse uses. (LPEs) are approved for outdoor agricultural use to accelerate ripening and improve the quality of fresh produce.

Structure

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


  Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
   25.8779  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2028  -11.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5276  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5532  -11.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8525  -11.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6759  -12.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2282  -10.8381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8385  -10.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6181  -11.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9035  -10.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5786  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2538  -10.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9289  -10.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7906  -12.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5618  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9909  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7055  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4199  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1345  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8490  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5635  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2780  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9926  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7071  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4217  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1362  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8507  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5653  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2797  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9944  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7088  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4234  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379   -9.9903    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

HMDB0011525
     RDKit          3D
LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
 82 81  0  0  0  0  0  0  0  0999 V2000
    8.8614    1.9320   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    0.6630   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -0.5295   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -1.5811   -2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426   -1.8736   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447   -1.0013   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -0.3183    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -0.3653    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    0.9916    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    1.2791    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.3511   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.0454   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.2545   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.0991    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.2784    2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.6713    3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.8698    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.5137    2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.6131    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.2775    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.6321   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.9504   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -0.1387   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -2.0609    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -2.5697    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -1.8399    0.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5645   -1.6973    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3590   -0.5894    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6016   -0.7784   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    0.5930   -1.7751 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0499    1.6419   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4252    0.2083   -3.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5193    1.2640   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023    0.4067   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8239    1.0439   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5736    1.3426    0.8490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773    1.7762   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    2.7942   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    2.2037   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    0.8134   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    0.7087   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232   -0.5911   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144   -2.4039   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   -2.8691   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -2.2645   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -0.9309   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546    0.3023    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -0.6966    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -1.1325    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.7903    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    2.3404    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -0.5356   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.9017   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.7160   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.1843   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    1.8832    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.5974    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.6199    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.0585    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    2.6593    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.3729    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.0188    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.4453    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.2664    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    1.2227    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.1902    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -0.2480    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.1335   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -1.5721    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -2.6714   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -3.6295    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -2.5645    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502   -0.7795    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    0.2604    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844   -0.3253    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -0.4352   -3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7665    0.1624   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458   -0.5353   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0113    2.0142   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7079    0.3900   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5836    1.0683    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1930    0.7749    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END


  Mrv0541 02241201432D          

 37 36  0  0  1  0            999 V2000
   25.8779  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2028  -11.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5276  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5532  -11.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8525  -11.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6759  -12.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2282  -10.8381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8385  -10.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6181  -11.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9035  -10.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5786  -10.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2538  -10.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9289  -10.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7906  -12.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5618  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9909  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7055  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4199  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1345  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8490  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5635  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2780  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9926  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7071  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4217  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1362  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8507  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5653  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2797  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9944  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7088  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4234  -11.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379  -10.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379   -9.9903    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060365

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,26,29H,2,5,8,11,14,17-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-/t26-/m1/s1

> <INCHI_KEY>
OSRWIBSZJTWIKA-SCFYABBUSA-N

> <FORMULA>
C27H46NO7P

> <MOLECULAR_WEIGHT>
527.6304

> <EXACT_MASS>
527.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.13649426018219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.387665133142332

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902842

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
150.60150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011525
     RDKit          3D
LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
 82 81  0  0  0  0  0  0  0  0999 V2000
    8.8614    1.9320   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    0.6630   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -0.5295   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -1.5811   -2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426   -1.8736   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447   -1.0013   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -0.3183    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -0.3653    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    0.9916    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    1.2791    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.3511   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.0454   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.2545   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.0991    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.2784    2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.6713    3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.8698    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.5137    2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.6131    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.2775    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.6321   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.9504   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -0.1387   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -2.0609    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -2.5697    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -1.8399    0.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5645   -1.6973    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3590   -0.5894    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6016   -0.7784   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    0.5930   -1.7751 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0499    1.6419   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4252    0.2083   -3.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5193    1.2640   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023    0.4067   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8239    1.0439   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5736    1.3426    0.8490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773    1.7762   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    2.7942   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    2.2037   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    0.8134   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    0.7087   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232   -0.5911   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144   -2.4039   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   -2.8691   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -2.2645   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -0.9309   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546    0.3023    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -0.6966    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -1.1325    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.7903    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    2.3404    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -0.5356   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.9017   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.7160   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.1843   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    1.8832    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.5974    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.6199    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.0585    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    2.6593    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.3729    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.0188    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.4453    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.2664    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    1.2227    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.1902    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -0.2480    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.1335   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -1.5721    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -2.6714   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -3.6295    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -2.5645    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502   -0.7795    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    0.2604    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844   -0.3253    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -0.4352   -3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7665    0.1624   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458   -0.5353   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0113    2.0142   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7079    0.3900   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5836    1.0683    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1930    0.7749    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      48.305 -20.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.045 -20.959   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.785 -20.231   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      49.566 -20.959   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      44.525 -20.959   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      46.062 -22.414   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      50.826 -20.231   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      50.099 -18.971   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      51.554 -21.491   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      52.086 -19.503   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      53.347 -20.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      54.607 -19.503   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      55.867 -20.231   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      48.142 -22.470   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      15.181 -20.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.515 -20.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.849 -20.189   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.183 -20.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.516 -20.959   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.850 -20.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.184 -20.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.518 -20.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.852 -20.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.185 -20.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.519 -20.959   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.853 -20.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.187 -20.189   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.521 -20.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.854 -20.189   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      35.188 -20.189   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.522 -20.959   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.855 -20.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.189 -20.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.523 -20.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.857 -20.959   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      43.191 -20.189   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      43.191 -18.649   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   36                                                       
CONECT    6    2                                                            
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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    5   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

COMPND    HMDB0011525
HETATM    1  C1  UNL     1       8.861   1.932  -2.929  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.666   0.663  -2.545  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.040  -0.529  -3.091  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.571  -1.581  -2.486  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.543  -1.874  -1.072  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.145  -1.001  -0.093  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.603  -0.318   0.880  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.142  -0.365   1.119  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.549   0.992   0.994  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.627   1.279   0.107  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.066   0.351  -0.857  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.687  -0.045  -0.867  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.741   0.255  -0.035  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.834   1.099   1.177  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.427   0.278   2.384  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.412   0.671   3.127  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.608   1.870   2.894  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.865   1.514   2.643  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.981   0.613   1.430  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.415   0.277   1.195  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.507  -0.632  -0.019  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.972  -0.950  -0.232  1.00  0.00           C  
HETATM   23  O1  UNL     1      -4.626  -0.139  -0.885  1.00  0.00           O  
HETATM   24  O2  UNL     1      -4.557  -2.061   0.257  1.00  0.00           O  
HETATM   25  C23 UNL     1      -5.820  -2.570   0.226  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.875  -1.840   0.973  1.00  0.00           C  
HETATM   27  O3  UNL     1      -6.564  -1.697   2.327  1.00  0.00           O  
HETATM   28  C25 UNL     1      -7.359  -0.589   0.355  1.00  0.00           C  
HETATM   29  O4  UNL     1      -7.602  -0.778  -0.990  1.00  0.00           O  
HETATM   30  P1  UNL     1      -8.152   0.593  -1.775  1.00  0.00           P  
HETATM   31  O5  UNL     1      -7.050   1.642  -1.760  1.00  0.00           O  
HETATM   32  O6  UNL     1      -8.425   0.208  -3.399  1.00  0.00           O  
HETATM   33  O7  UNL     1      -9.519   1.264  -1.087  1.00  0.00           O  
HETATM   34  C26 UNL     1     -10.602   0.407  -1.166  1.00  0.00           C  
HETATM   35  C27 UNL     1     -11.824   1.044  -0.536  1.00  0.00           C  
HETATM   36  N1  UNL     1     -11.574   1.343   0.849  1.00  0.00           N  
HETATM   37  H1  UNL     1       7.777   1.776  -2.704  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.183   2.794  -2.309  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.052   2.204  -3.985  1.00  0.00           H  
HETATM   40  H4  UNL     1      10.622   0.813  -3.154  1.00  0.00           H  
HETATM   41  H5  UNL     1       9.981   0.709  -1.526  1.00  0.00           H  
HETATM   42  H6  UNL     1       8.923  -0.591  -4.223  1.00  0.00           H  
HETATM   43  H7  UNL     1       8.114  -2.404  -3.127  1.00  0.00           H  
HETATM   44  H8  UNL     1       9.143  -2.869  -0.973  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.518  -2.265  -0.774  1.00  0.00           H  
HETATM   46  H10 UNL     1      10.267  -0.931  -0.138  1.00  0.00           H  
HETATM   47  H11 UNL     1       9.255   0.302   1.532  1.00  0.00           H  
HETATM   48  H12 UNL     1       7.036  -0.697   2.208  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.689  -1.132   0.495  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.885   1.790   1.662  1.00  0.00           H  
HETATM   51  H15 UNL     1       5.276   2.340   0.051  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.754  -0.536  -1.042  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.235   0.902  -1.884  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.365  -0.716  -1.717  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.735  -0.184  -0.273  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.060   1.883   1.052  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.753   1.597   1.396  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.940  -0.620   2.661  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.122   0.058   4.008  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.982   2.659   2.272  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.541   2.373   3.937  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.285   1.019   3.521  1.00  0.00           H  
HETATM   63  H27 UNL     1      -1.396   2.445   2.408  1.00  0.00           H  
HETATM   64  H28 UNL     1      -0.347  -0.266   1.564  1.00  0.00           H  
HETATM   65  H29 UNL     1      -0.615   1.223   0.556  1.00  0.00           H  
HETATM   66  H30 UNL     1      -2.989   1.190   0.965  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.837  -0.248   2.061  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.140  -0.134  -0.935  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.954  -1.572   0.125  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.143  -2.671  -0.875  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.803  -3.629   0.625  1.00  0.00           H  
HETATM   72  H36 UNL     1      -7.801  -2.565   1.012  1.00  0.00           H  
HETATM   73  H37 UNL     1      -6.250  -0.780   2.531  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.708   0.260   0.558  1.00  0.00           H  
HETATM   75  H39 UNL     1      -8.384  -0.325   0.798  1.00  0.00           H  
HETATM   76  H40 UNL     1      -9.181  -0.435  -3.491  1.00  0.00           H  
HETATM   77  H41 UNL     1     -10.766   0.162  -2.225  1.00  0.00           H  
HETATM   78  H42 UNL     1     -10.346  -0.535  -0.642  1.00  0.00           H  
HETATM   79  H43 UNL     1     -12.011   2.014  -1.070  1.00  0.00           H  
HETATM   80  H44 UNL     1     -12.708   0.390  -0.603  1.00  0.00           H  
HETATM   81  H45 UNL     1     -10.584   1.068   1.088  1.00  0.00           H  
HETATM   82  H46 UNL     1     -12.193   0.775   1.466  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4   42
CONECT    4    5   43
CONECT    5    6   44   45
CONECT    6    7    7   46
CONECT    7    8   47
CONECT    8    9   48   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   52   53
CONECT   12   13   13   54
CONECT   13   14   55
CONECT   14   15   56   57
CONECT   15   16   16   58
CONECT   16   17   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   70   71
CONECT   26   27   28   72
CONECT   27   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   76
CONECT   33   34
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   81   82
END

HMDB0011525
     RDKit          3D
LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
 82 81  0  0  0  0  0  0  0  0999 V2000
    8.8614    1.9320   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    0.6630   -2.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -0.5295   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -1.5811   -2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426   -1.8736   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447   -1.0013   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034   -0.3183    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -0.3653    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    0.9916    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272    1.2791    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    0.3511   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.0454   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.2545   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.0991    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    0.2784    2.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    0.6713    3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.8698    2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    1.5137    2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    0.6131    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.2775    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.6321   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.9504   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264   -0.1387   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566   -2.0609    0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -2.5697    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -1.8399    0.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5645   -1.6973    2.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3590   -0.5894    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6016   -0.7784   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1516    0.5930   -1.7751 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.0499    1.6419   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4252    0.2083   -3.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5193    1.2640   -1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023    0.4067   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8239    1.0439   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5736    1.3426    0.8490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7773    1.7762   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833    2.7942   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    2.2037   -3.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    0.8134   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810    0.7087   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232   -0.5911   -4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144   -2.4039   -3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   -2.8691   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181   -2.2645   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -0.9309   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546    0.3023    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   -0.6966    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -1.1325    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.7903    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    2.3404    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -0.5356   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.9017   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.7160   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.1843   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    1.8832    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    1.5974    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.6199    2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    0.0585    4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    2.6593    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    2.3729    3.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    1.0188    3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.4453    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.2664    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    1.2227    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    1.1902    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -0.2480    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.1335   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -1.5721    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1428   -2.6714   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029   -3.6295    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8013   -2.5645    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502   -0.7795    2.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    0.2604    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3844   -0.3253    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1815   -0.4352   -3.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7665    0.1624   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3458   -0.5353   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0113    2.0142   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7079    0.3900   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5836    1.0683    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1930    0.7749    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  1
 27 73  1  0
 28 74  1  0
 28 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
M  END

Synonyms

Value	Source
(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-lysophosphatidylethanolamine	HMDB
1-Docosapentaenoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
LPE(22:5)	HMDB
LPE(22:5/0:0)	HMDB
LPE(22:5n3/0:0)	HMDB
LPE(22:5W3/0:0)	HMDB
Lyso-pe(22:5)	HMDB
Lyso-pe(22:5/0:0)	HMDB
Lyso-pe(22:5n3/0:0)	HMDB
Lyso-pe(22:5W3/0:0)	HMDB
LysoPE(22:5)	HMDB
LysoPE(22:5/0:0)	HMDB
LysoPE(22:5n3/0:0)	HMDB
LysoPE(22:5W3/0:0)	HMDB
Lysophosphatidylethanolamine(22:5)	HMDB
Lysophosphatidylethanolamine(22:5/0:0)	HMDB
Lysophosphatidylethanolamine(22:5n3/0:0)	HMDB
Lysophosphatidylethanolamine(22:5W3/0:0)	HMDB
1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine	HMDB
LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	Lipid Annotator

Molecular Formula

C₂₇H₄₆NO₇P

Average Mass

527.6304

Monoisotopic Mass

527.301189343

IUPAC Name

(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-hydroxypropoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,26,29H,2,5,8,11,14,17-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-/t26-/m1/s1

InChI Key

OSRWIBSZJTWIKA-SCFYABBUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphoethanolamines. These are glycerophoethanolamines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphoethanolamine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

1-acyl-sn-glycero-3-phosphoethanolamines

Alternative Parents

Substituents

1-monoacyl-sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	4.86	ALOGPS
logP	4.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.31 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	150.6 m³·mol⁻¹	ChemAxon
Polarizability	58.14 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-1921200000-ea13cad5aae0a386c1a7	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03n9-3191200000-7149cbfc114546e57ab2	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9102020000-76e9329d282a0ff9c780	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9112000000-c0e282d19cf522896deb	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9022000000-590784456b8b46d8588f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1209230000-363c58f20e7748cca8b6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6419000000-325d6a813151dbe35837	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9101000000-9831dc6a9509a7b5ee3c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000490000-b84e7e6a398bed1d0905	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-6828290000-0c6e6afa975ba9d327d3	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-3907100000-c46fee7c5efc6356333a	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6006490000-3ab3a5ead3b680f5bcb4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9004100000-38f3742685b3332e2300	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9543000000-7af9573d14a00b4ec459	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0011525

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028241

KNApSAcK ID

Not Available

Chemspider ID

24769402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480955

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for LysoPE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0) (MMDBc0060365)

MOL for #<Metabolite:0x00007fdb4400d3a0>

3D MOL for #<Metabolite:0x00007fdb4400d3a0>

3D SDF for #<Metabolite:0x00007fdb4400d3a0>

3D-SDF for #<Metabolite:0x00007fdb4400d3a0>

PDB for #<Metabolite:0x00007fdb4400d3a0>

3D PDB for #<Metabolite:0x00007fdb4400d3a0>

SMILES for #<Metabolite:0x00007fdb4400d3a0>

INCHI for #<Metabolite:0x00007fdb4400d3a0>

Structure for #<Metabolite:0x00007fdb4400d3a0>

3D Structure for #<Metabolite:0x00007fdb4400d3a0>