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Showing metabocard for PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0011460)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-12-10 02:09:51 UTC
Update Date2022-11-30 19:03:58 UTC
HMDB IDHMDB0011460
Secondary Accession Numbers
  • HMDB11460
Metabolite Identification
Common NamePE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of plasmalogen 18:1n9 at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The plasmalogen 18:1n9 moiety is derived from animal fats, liver and kidney, while the docosahexaenoic acid moiety is derived from fish oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

  Mrv0541 02241201402D          

 55 54  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0011460
     RDKit          3D
PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
130129  0  0  0  0  0  0  0  0999 V2000
   16.4438    2.4814    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1572    1.7691    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9731    2.0255    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193    1.1354   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   -0.3226   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7860   -0.9412   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8492   -0.8764    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.1643    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

  Mrv0541 02241201402D          

 55 54  0  0  1  0            999 V2000
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   27.3371   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3627   -5.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6338   -5.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0011460

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1

> <INCHI_KEY>
UKPNUUDYLNCIOE-IZHHWLPXSA-N

> <FORMULA>
C45H76NO7P

> <MOLECULAR_WEIGHT>
774.0612

> <EXACT_MASS>
773.535940303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
90.81042313765309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
11.866787723449942

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005889911472

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
235.96660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0011460
     RDKit          3D
PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
130129  0  0  0  0  0  0  0  0999 V2000
   16.4438    2.4814    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1572    1.7691    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9731    2.0255    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9193    1.1354   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   -0.3226   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7860   -0.9412   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9306   -1.6409   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0524   -1.9402    1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1073   -1.5411    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491   -0.8105    2.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5633   -0.1991    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -0.7195    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602   -0.0284    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.3931    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408    1.9376    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3248    1.3218    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -0.0915    2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.7019    1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -0.1864    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   53  C   UNK     0      48.639 -11.607   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      49.972 -12.377   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      49.972 -13.917   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   15                                                       
CONECT    6    2   54                                                       
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    5                                                       
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                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    6   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0011460
HETATM    1  C1  UNL     1      16.444   2.481   2.056  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.157   1.769   1.631  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.973   2.026   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.919   1.135  -0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.042  -0.323  -0.463  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.786  -0.941  -0.947  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.931  -1.641  -0.228  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.052  -1.940   1.169  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.107  -1.541   2.171  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.049  -0.811   2.019  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.563  -0.199   0.774  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.260  -0.719   0.333  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.160  -0.028   0.150  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.072   1.393   0.368  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.141   1.938   1.348  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.325   1.322   2.134  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.076  -0.092   2.299  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.816  -0.702   1.981  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.737  -0.186   1.501  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.536   1.200   1.152  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.417   1.904   1.898  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.085   1.337   1.635  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.105   2.040   2.078  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.765   0.180   0.986  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.595  -0.228   0.776  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.792  -1.617   1.350  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.140  -1.998   1.104  1.00  0.00           O  
HETATM   28  C25 UNL     1      -2.613  -3.248   1.486  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.906  -3.454   1.489  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.943  -2.468   1.119  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.684  -3.026  -0.069  1.00  0.00           C  
HETATM   32  C29 UNL     1      -6.836  -2.133  -0.512  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.428  -0.777  -0.887  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.446   0.138  -1.406  1.00  0.00           C  
HETATM   35  C32 UNL     1      -8.662   0.490  -0.659  1.00  0.00           C  
HETATM   36  C33 UNL     1      -9.687  -0.511  -0.401  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.920  -0.348  -0.866  1.00  0.00           C  
HETATM   38  C35 UNL     1     -11.322   0.810  -1.643  1.00  0.00           C  
HETATM   39  C36 UNL     1     -12.463   1.592  -0.961  1.00  0.00           C  
HETATM   40  C37 UNL     1     -12.818   2.781  -1.784  1.00  0.00           C  
HETATM   41  C38 UNL     1     -13.911   3.663  -1.377  1.00  0.00           C  
HETATM   42  C39 UNL     1     -13.829   4.393  -0.100  1.00  0.00           C  
HETATM   43  C40 UNL     1     -13.757   3.658   1.181  1.00  0.00           C  
HETATM   44  C41 UNL     1     -14.953   2.726   1.373  1.00  0.00           C  
HETATM   45  C42 UNL     1     -14.887   1.968   2.677  1.00  0.00           C  
HETATM   46  C43 UNL     1      -0.724  -0.276  -0.748  1.00  0.00           C  
HETATM   47  O4  UNL     1       0.072  -1.313  -1.253  1.00  0.00           O  
HETATM   48  P1  UNL     1       0.109  -1.381  -2.926  1.00  0.00           P  
HETATM   49  O5  UNL     1      -1.239  -0.838  -3.431  1.00  0.00           O  
HETATM   50  O6  UNL     1       1.318  -0.433  -3.589  1.00  0.00           O  
HETATM   51  O7  UNL     1       0.215  -2.989  -3.463  1.00  0.00           O  
HETATM   52  C44 UNL     1      -0.652  -3.181  -4.540  1.00  0.00           C  
HETATM   53  C45 UNL     1      -0.587  -4.622  -5.023  1.00  0.00           C  
HETATM   54  N1  UNL     1      -1.489  -4.803  -6.139  1.00  0.00           N  
HETATM   55  H1  UNL     1      16.772   3.213   1.286  1.00  0.00           H  
HETATM   56  H2  UNL     1      16.248   3.065   2.969  1.00  0.00           H  
HETATM   57  H3  UNL     1      17.187   1.717   2.279  1.00  0.00           H  
HETATM   58  H4  UNL     1      15.223   0.737   1.954  1.00  0.00           H  
HETATM   59  H5  UNL     1      14.321   2.322   2.167  1.00  0.00           H  
HETATM   60  H6  UNL     1      14.870   3.079  -0.105  1.00  0.00           H  
HETATM   61  H7  UNL     1      14.778   1.390  -1.798  1.00  0.00           H  
HETATM   62  H8  UNL     1      15.871  -0.668  -1.180  1.00  0.00           H  
HETATM   63  H9  UNL     1      15.356  -0.600   0.529  1.00  0.00           H  
HETATM   64  H10 UNL     1      13.566  -0.793  -2.006  1.00  0.00           H  
HETATM   65  H11 UNL     1      12.060  -2.039  -0.816  1.00  0.00           H  
HETATM   66  H12 UNL     1      13.201  -3.106   1.234  1.00  0.00           H  
HETATM   67  H13 UNL     1      14.089  -1.643   1.572  1.00  0.00           H  
HETATM   68  H14 UNL     1      12.261  -1.882   3.246  1.00  0.00           H  
HETATM   69  H15 UNL     1      10.394  -0.595   2.916  1.00  0.00           H  
HETATM   70  H16 UNL     1      11.245  -0.085  -0.056  1.00  0.00           H  
HETATM   71  H17 UNL     1      10.439   0.917   1.107  1.00  0.00           H  
HETATM   72  H18 UNL     1       9.198  -1.807   0.136  1.00  0.00           H  
HETATM   73  H19 UNL     1       7.243  -0.576  -0.223  1.00  0.00           H  
HETATM   74  H20 UNL     1       7.788   1.852  -0.686  1.00  0.00           H  
HETATM   75  H21 UNL     1       9.072   1.855   0.489  1.00  0.00           H  
HETATM   76  H22 UNL     1       7.146   3.070   1.418  1.00  0.00           H  
HETATM   77  H23 UNL     1       5.740   2.027   2.819  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.192  -0.236   3.498  1.00  0.00           H  
HETATM   79  H25 UNL     1       6.969  -0.689   2.022  1.00  0.00           H  
HETATM   80  H26 UNL     1       4.760  -1.813   2.186  1.00  0.00           H  
HETATM   81  H27 UNL     1       2.849  -0.876   1.332  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.091   1.164   0.063  1.00  0.00           H  
HETATM   83  H29 UNL     1       4.342   1.884   1.034  1.00  0.00           H  
HETATM   84  H30 UNL     1       2.402   2.953   1.541  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.639   1.974   2.986  1.00  0.00           H  
HETATM   86  H32 UNL     1      -1.331   0.469   1.159  1.00  0.00           H  
HETATM   87  H33 UNL     1      -0.613  -1.617   2.440  1.00  0.00           H  
HETATM   88  H34 UNL     1      -0.110  -2.337   0.828  1.00  0.00           H  
HETATM   89  H35 UNL     1      -1.907  -4.045   1.780  1.00  0.00           H  
HETATM   90  H36 UNL     1      -4.257  -4.454   1.789  1.00  0.00           H  
HETATM   91  H37 UNL     1      -5.587  -2.302   1.987  1.00  0.00           H  
HETATM   92  H38 UNL     1      -4.420  -1.550   0.776  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.970  -3.183  -0.900  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.112  -4.008   0.215  1.00  0.00           H  
HETATM   95  H41 UNL     1      -7.410  -2.650  -1.279  1.00  0.00           H  
HETATM   96  H42 UNL     1      -7.511  -2.071   0.412  1.00  0.00           H  
HETATM   97  H43 UNL     1      -5.601  -0.824  -1.686  1.00  0.00           H  
HETATM   98  H44 UNL     1      -5.889  -0.230  -0.059  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.915   1.145  -1.597  1.00  0.00           H  
HETATM  100  H46 UNL     1      -7.675  -0.177  -2.473  1.00  0.00           H  
HETATM  101  H47 UNL     1      -8.265   0.750   0.410  1.00  0.00           H  
HETATM  102  H48 UNL     1      -9.038   1.494  -0.962  1.00  0.00           H  
HETATM  103  H49 UNL     1      -9.505  -1.420   0.195  1.00  0.00           H  
HETATM  104  H50 UNL     1     -11.638  -1.161  -0.620  1.00  0.00           H  
HETATM  105  H51 UNL     1     -10.589   1.473  -2.051  1.00  0.00           H  
HETATM  106  H52 UNL     1     -11.861   0.384  -2.565  1.00  0.00           H  
HETATM  107  H53 UNL     1     -12.192   1.766   0.083  1.00  0.00           H  
HETATM  108  H54 UNL     1     -13.385   0.933  -0.940  1.00  0.00           H  
HETATM  109  H55 UNL     1     -13.006   2.361  -2.840  1.00  0.00           H  
HETATM  110  H56 UNL     1     -11.845   3.355  -1.969  1.00  0.00           H  
HETATM  111  H57 UNL     1     -14.929   3.169  -1.499  1.00  0.00           H  
HETATM  112  H58 UNL     1     -13.964   4.492  -2.187  1.00  0.00           H  
HETATM  113  H59 UNL     1     -12.970   5.127  -0.152  1.00  0.00           H  
HETATM  114  H60 UNL     1     -14.795   5.019  -0.045  1.00  0.00           H  
HETATM  115  H61 UNL     1     -12.814   3.264   1.506  1.00  0.00           H  
HETATM  116  H62 UNL     1     -13.972   4.482   1.987  1.00  0.00           H  
HETATM  117  H63 UNL     1     -14.929   2.003   0.543  1.00  0.00           H  
HETATM  118  H64 UNL     1     -15.901   3.326   1.331  1.00  0.00           H  
HETATM  119  H65 UNL     1     -15.716   2.262   3.369  1.00  0.00           H  
HETATM  120  H66 UNL     1     -13.945   2.084   3.221  1.00  0.00           H  
HETATM  121  H67 UNL     1     -15.021   0.859   2.501  1.00  0.00           H  
HETATM  122  H68 UNL     1      -1.751  -0.453  -1.086  1.00  0.00           H  
HETATM  123  H69 UNL     1      -0.367   0.680  -1.174  1.00  0.00           H  
HETATM  124  H70 UNL     1       2.077  -1.034  -3.840  1.00  0.00           H  
HETATM  125  H71 UNL     1      -1.683  -2.920  -4.273  1.00  0.00           H  
HETATM  126  H72 UNL     1      -0.243  -2.552  -5.379  1.00  0.00           H  
HETATM  127  H73 UNL     1      -0.943  -5.233  -4.151  1.00  0.00           H  
HETATM  128  H74 UNL     1       0.416  -4.943  -5.319  1.00  0.00           H  
HETATM  129  H75 UNL     1      -2.192  -4.009  -6.128  1.00  0.00           H  
HETATM  130  H76 UNL     1      -1.987  -5.709  -6.096  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4    4   60
CONECT    4    5   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8   65
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   69
CONECT   11   12   70   71
CONECT   12   13   13   72
CONECT   13   14   73
CONECT   14   15   74   75
CONECT   15   16   16   76
CONECT   16   17   77
CONECT   17   18   78   79
CONECT   18   19   19   80
CONECT   19   20   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   46   86
CONECT   26   27   87   88
CONECT   27   28
CONECT   28   29   29   89
CONECT   29   30   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37   37  103
CONECT   37   38  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  119  120  121
CONECT   46   47  122  123
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  124
CONECT   51   52
CONECT   52   53  125  126
CONECT   53   54  127  128
CONECT   54  129  130
END
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SMILES for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

[H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0011460 (PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC45H76NO7P
Average Molecular Weight774.0612
Monoisotopic Molecular Weight773.535940303
IUPAC Name(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CO\C=C/CCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C45H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,20-18-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
InChI KeyUKPNUUDYLNCIOE-IZHHWLPXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct Parent1-(1Z-alkenyl),2-acylglycerophosphoethanolamines
Alternative Parents
Substituents
  • 1-(1z-alkenyl),2-acylglycerophosphoethanolamine
  • Glycerol vinyl ether
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Fatty acyl
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0006-9012100200-18d01c31e32f4ea45b122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0006-9022000100-443773c21b26e3591e7d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0006-9055002000-7cbdfc4f3a82d7fdb7512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-00fu-2256510900-7027aa2164b1940d84e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-004l-9542200100-36aeb8697c0a2442d6a22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-01t9-9101000000-e8cb6498a54b925dd7a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-00di-3300000900-1882ed085c839f13e6b12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-00tf-5873930400-d7cee39706c2688305b72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-002f-6902200000-ac21099af2cda9ef5cfa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-00di-3000004900-b751c691c37f0b4f57e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-001u-2000009300-814474f191f2969fb7f52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(P-18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0006-2594121000-0a43e66c03902419d0952021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood9.252 +/- 7.619 uMAdult (>18 years old)BothNormal (Upper Limit)Concentration data updated from parsing Nick's...
Blood0.516 +/- 0.173 uMAdult (>18 years old)BothNormal (Most Probable)Concentration data updated from parsing Nick's...
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24769344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52925039
PDB IDNot Available
ChEBI ID90487
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
6. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
7. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Group IID secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:
PLA2G2D
Uniprot ID:
Q9UNK4
Molecular weight:
16546.1
Enzyme Details
10. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters