Showing metabocard for PE(24:1(15Z)/P-18:1(9Z)) (MMDBc0000305)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-28 18:28:31 UTC
Update Date2022-08-31 00:17:32 UTC
Metabolite IDMMDBc0000305
Metabolite Identification
Common NamePE(24:1(15Z)/P-18:1(9Z))
DescriptionPE(24:1(15Z)/P-18:1(9Z)) 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(24:1(15Z)/P-18:1(9Z)), in particular, consists of one chain of nervonic acid at the C-1 position and one chain of plasmalogen 18:1n9 at the C-2 position. The nervonic acid moiety is derived from fish oils, while the plasmalogen 18:1n9 moiety is derived from animal fats, liver and kidney. 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9233004548>


  Mrv0541 02231223592D          

 57 56  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f9233004548>

HMDB0009777
     RDKit          3D
PE(24:1(15Z)/P-18:1(9Z))
146145  0  0  0  0  0  0  0  0999 V2000
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  -15.2754    0.0031   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0491   -0.2585   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8020    1.1546    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7458   -0.4739   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352   -0.6246   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0836   -1.8119    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7789   -0.7142    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151   -0.2514    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5697    0.3128   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6510   -0.5314   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8957    3.9302    3.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0169    0.4689   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1995   -1.2562   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8997   -1.0381    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0294    2.0266    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9234    2.0937   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4449   -4.4433   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5899   -3.6629    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2438   -3.2671   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for #<Metabolite:0x00007f9233004548>


  Mrv0541 02231223592D          

 57 56  0  0  1  0            999 V2000
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   24.0710   -3.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
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  6 40  1  0  0  0  0
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 57 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000305

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h17-20,39,42,46H,3-16,21-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b19-17-,20-18-,42-39-/t46-/m1/s1

> <INCHI_KEY>
FAEYIXWOZKBCOW-BRXUZWRZSA-N

> <FORMULA>
C47H90NO7P

> <MOLECULAR_WEIGHT>
812.1938

> <EXACT_MASS>
811.645490751

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
102.8580186202092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
14.56553333522547

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
239.58560000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9233004548>

HMDB0009777
     RDKit          3D
PE(24:1(15Z)/P-18:1(9Z))
146145  0  0  0  0  0  0  0  0999 V2000
  -15.4557    1.3294    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2754    0.0031   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0491   -0.2585   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for #<Metabolite:0x00007f9233004548>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      41.152  -7.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.892  -8.582   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.631  -7.855   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      42.412  -8.582   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      37.371  -8.582   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      38.908 -10.037   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      43.672  -7.855   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      42.945  -6.594   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      44.400  -9.115   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.933  -7.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      46.193  -7.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.453  -7.127   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      48.713  -7.855   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      40.989 -10.093   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       5.363  -7.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.696  -8.582   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.030  -7.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.364  -8.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.697  -7.812   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.031  -8.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.365  -7.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.699  -8.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.032  -7.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.366  -7.812   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.700  -8.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.033  -7.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.367  -8.582   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.701  -7.812   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.034  -8.582   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.368  -7.812   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.702  -8.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.035  -7.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.369  -8.582   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.703  -7.812   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.036  -8.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.370  -7.812   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.704  -8.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.037  -7.812   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      36.037  -6.272   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      37.570 -10.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.231 -10.799   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.893 -10.037   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.554 -10.799   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.216 -10.037   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.877 -10.799   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.539 -10.037   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.222 -10.799   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.883 -10.037   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.545 -10.037   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.206 -10.799   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.868 -10.037   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.529 -10.799   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.190 -10.037   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.852 -10.799   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.513 -10.037   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.174 -10.799   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.835 -10.037   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   38                                                       
CONECT    6    2   40                                                       
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   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38                                                            
CONECT   40   41    6                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END
Download

3D PDB for #<Metabolite:0x00007f9233004548>

COMPND    HMDB0009777
HETATM    1  C1  UNL     1     -15.456   1.329   0.508  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.275   0.003  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.049  -0.259  -0.898  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.726  -0.273  -0.209  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.337   0.964   0.472  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.024   1.107   1.120  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.802   1.155   0.306  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.467  -0.006  -0.558  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.355  -1.283   0.136  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.281  -2.023   0.159  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.027  -1.666  -0.517  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.667  -2.718  -1.582  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.456  -4.068  -1.013  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.366  -4.313  -0.054  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.987  -4.201  -0.508  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.363  -2.963  -1.005  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.308  -1.828  -0.061  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.738  -0.625  -0.348  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.288  -0.290  -1.561  1.00  0.00           O  
HETATM   20  C19 UNL     1      -3.517   0.559  -2.434  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.260  -0.125  -2.785  1.00  0.00           C  
HETATM   22  O2  UNL     1      -1.410  -0.448  -1.775  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.593   0.295  -1.007  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.512   1.532  -1.198  1.00  0.00           O  
HETATM   25  C22 UNL     1       0.247  -0.310   0.097  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.899  -1.587  -0.406  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.733  -2.225   0.697  1.00  0.00           C  
HETATM   28  C25 UNL     1       2.828  -1.314   1.183  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.763  -0.993   0.062  1.00  0.00           C  
HETATM   30  C27 UNL     1       4.888  -0.062   0.518  1.00  0.00           C  
HETATM   31  C28 UNL     1       4.375   1.237   0.995  1.00  0.00           C  
HETATM   32  C29 UNL     1       5.362   2.221   1.493  1.00  0.00           C  
HETATM   33  C30 UNL     1       6.128   1.940   2.715  1.00  0.00           C  
HETATM   34  C31 UNL     1       7.009   0.768   2.815  1.00  0.00           C  
HETATM   35  C32 UNL     1       8.115   0.684   1.791  1.00  0.00           C  
HETATM   36  C33 UNL     1       9.032   1.886   1.893  1.00  0.00           C  
HETATM   37  C34 UNL     1      10.161   1.781   0.893  1.00  0.00           C  
HETATM   38  C35 UNL     1       9.740   1.718  -0.509  1.00  0.00           C  
HETATM   39  C36 UNL     1       9.998   0.716  -1.302  1.00  0.00           C  
HETATM   40  C37 UNL     1      10.746  -0.474  -0.859  1.00  0.00           C  
HETATM   41  C38 UNL     1      12.035  -0.625  -1.630  1.00  0.00           C  
HETATM   42  C39 UNL     1      12.768  -1.845  -1.187  1.00  0.00           C  
HETATM   43  C40 UNL     1      13.084  -1.812   0.249  1.00  0.00           C  
HETATM   44  C41 UNL     1      13.779  -0.714   0.881  1.00  0.00           C  
HETATM   45  C42 UNL     1      15.115  -0.251   0.650  1.00  0.00           C  
HETATM   46  C43 UNL     1      15.570   0.313  -0.612  1.00  0.00           C  
HETATM   47  C44 UNL     1      15.651  -0.531  -1.834  1.00  0.00           C  
HETATM   48  C45 UNL     1      -3.372   1.875  -1.747  1.00  0.00           C  
HETATM   49  O4  UNL     1      -4.691   2.395  -1.622  1.00  0.00           O  
HETATM   50  P1  UNL     1      -4.545   3.870  -0.845  1.00  0.00           P  
HETATM   51  O5  UNL     1      -3.128   4.161  -0.398  1.00  0.00           O  
HETATM   52  O6  UNL     1      -5.109   5.091  -1.893  1.00  0.00           O  
HETATM   53  O7  UNL     1      -5.511   3.880   0.536  1.00  0.00           O  
HETATM   54  C46 UNL     1      -5.376   2.733   1.302  1.00  0.00           C  
HETATM   55  C47 UNL     1      -6.259   2.792   2.525  1.00  0.00           C  
HETATM   56  N1  UNL     1      -5.896   3.930   3.340  1.00  0.00           N  
HETATM   57  H1  UNL     1     -16.521   1.705   0.333  1.00  0.00           H  
HETATM   58  H2  UNL     1     -14.838   2.149   0.132  1.00  0.00           H  
HETATM   59  H3  UNL     1     -15.381   1.306   1.614  1.00  0.00           H  
HETATM   60  H4  UNL     1     -16.141  -0.128  -0.862  1.00  0.00           H  
HETATM   61  H5  UNL     1     -15.475  -0.831   0.610  1.00  0.00           H  
HETATM   62  H6  UNL     1     -14.017   0.469  -1.770  1.00  0.00           H  
HETATM   63  H7  UNL     1     -14.200  -1.256  -1.429  1.00  0.00           H  
HETATM   64  H8  UNL     1     -12.900  -1.038   0.665  1.00  0.00           H  
HETATM   65  H9  UNL     1     -12.007  -0.775  -0.857  1.00  0.00           H  
HETATM   66  H10 UNL     1     -12.503   1.828  -0.244  1.00  0.00           H  
HETATM   67  H11 UNL     1     -13.094   1.212   1.308  1.00  0.00           H  
HETATM   68  H12 UNL     1     -10.906   0.284   1.929  1.00  0.00           H  
HETATM   69  H13 UNL     1     -11.029   2.027   1.824  1.00  0.00           H  
HETATM   70  H14 UNL     1      -9.923   2.094  -0.361  1.00  0.00           H  
HETATM   71  H15 UNL     1      -8.900   1.480   0.922  1.00  0.00           H  
HETATM   72  H16 UNL     1     -10.155  -0.072  -1.410  1.00  0.00           H  
HETATM   73  H17 UNL     1      -8.482   0.240  -1.104  1.00  0.00           H  
HETATM   74  H18 UNL     1     -10.241  -1.679   0.698  1.00  0.00           H  
HETATM   75  H19 UNL     1      -8.338  -2.981   0.733  1.00  0.00           H  
HETATM   76  H20 UNL     1      -6.877  -0.658  -0.837  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.220  -1.845   0.276  1.00  0.00           H  
HETATM   78  H22 UNL     1      -7.556  -2.737  -2.322  1.00  0.00           H  
HETATM   79  H23 UNL     1      -5.841  -2.408  -2.219  1.00  0.00           H  
HETATM   80  H24 UNL     1      -6.340  -4.773  -1.907  1.00  0.00           H  
HETATM   81  H25 UNL     1      -7.445  -4.443  -0.561  1.00  0.00           H  
HETATM   82  H26 UNL     1      -5.590  -3.663   0.852  1.00  0.00           H  
HETATM   83  H27 UNL     1      -5.524  -5.359   0.369  1.00  0.00           H  
HETATM   84  H28 UNL     1      -3.275  -4.699   0.255  1.00  0.00           H  
HETATM   85  H29 UNL     1      -3.888  -4.948  -1.389  1.00  0.00           H  
HETATM   86  H30 UNL     1      -3.656  -2.704  -2.026  1.00  0.00           H  
HETATM   87  H31 UNL     1      -2.244  -3.267  -1.171  1.00  0.00           H  
HETATM   88  H32 UNL     1      -2.881  -2.005   0.939  1.00  0.00           H  
HETATM   89  H33 UNL     1      -3.637   0.126   0.450  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.161   0.704  -3.364  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.495  -1.094  -3.346  1.00  0.00           H  
HETATM   92  H36 UNL     1      -1.686   0.490  -3.578  1.00  0.00           H  
HETATM   93  H37 UNL     1       0.965   0.447   0.415  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.453  -0.504   0.931  1.00  0.00           H  
HETATM   95  H39 UNL     1       1.451  -1.433  -1.333  1.00  0.00           H  
HETATM   96  H40 UNL     1       0.065  -2.295  -0.613  1.00  0.00           H  
HETATM   97  H41 UNL     1       1.030  -2.439   1.527  1.00  0.00           H  
HETATM   98  H42 UNL     1       2.125  -3.176   0.288  1.00  0.00           H  
HETATM   99  H43 UNL     1       3.404  -1.895   1.939  1.00  0.00           H  
HETATM  100  H44 UNL     1       2.326  -0.440   1.639  1.00  0.00           H  
HETATM  101  H45 UNL     1       3.303  -0.533  -0.817  1.00  0.00           H  
HETATM  102  H46 UNL     1       4.259  -1.935  -0.236  1.00  0.00           H  
HETATM  103  H47 UNL     1       5.557  -0.637   1.121  1.00  0.00           H  
HETATM  104  H48 UNL     1       5.452   0.153  -0.450  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.566   1.132   1.772  1.00  0.00           H  
HETATM  106  H50 UNL     1       3.824   1.731   0.129  1.00  0.00           H  
HETATM  107  H51 UNL     1       4.782   3.189   1.693  1.00  0.00           H  
HETATM  108  H52 UNL     1       6.023   2.505   0.622  1.00  0.00           H  
HETATM  109  H53 UNL     1       6.775   2.849   2.987  1.00  0.00           H  
HETATM  110  H54 UNL     1       5.447   1.903   3.634  1.00  0.00           H  
HETATM  111  H55 UNL     1       7.611   0.950   3.800  1.00  0.00           H  
HETATM  112  H56 UNL     1       6.579  -0.207   3.010  1.00  0.00           H  
HETATM  113  H57 UNL     1       7.758   0.608   0.759  1.00  0.00           H  
HETATM  114  H58 UNL     1       8.710  -0.222   2.017  1.00  0.00           H  
HETATM  115  H59 UNL     1       9.463   1.988   2.902  1.00  0.00           H  
HETATM  116  H60 UNL     1       8.440   2.807   1.658  1.00  0.00           H  
HETATM  117  H61 UNL     1      10.859   1.004   1.197  1.00  0.00           H  
HETATM  118  H62 UNL     1      10.772   2.749   0.974  1.00  0.00           H  
HETATM  119  H63 UNL     1       9.165   2.588  -0.911  1.00  0.00           H  
HETATM  120  H64 UNL     1       9.631   0.786  -2.345  1.00  0.00           H  
HETATM  121  H65 UNL     1      10.108  -1.361  -1.219  1.00  0.00           H  
HETATM  122  H66 UNL     1      10.817  -0.629   0.209  1.00  0.00           H  
HETATM  123  H67 UNL     1      12.653   0.304  -1.461  1.00  0.00           H  
HETATM  124  H68 UNL     1      11.770  -0.700  -2.721  1.00  0.00           H  
HETATM  125  H69 UNL     1      11.964  -2.708  -1.299  1.00  0.00           H  
HETATM  126  H70 UNL     1      13.551  -2.228  -1.817  1.00  0.00           H  
HETATM  127  H71 UNL     1      13.610  -2.820   0.516  1.00  0.00           H  
HETATM  128  H72 UNL     1      12.092  -1.994   0.804  1.00  0.00           H  
HETATM  129  H73 UNL     1      13.665  -0.835   2.062  1.00  0.00           H  
HETATM  130  H74 UNL     1      13.101   0.258   0.801  1.00  0.00           H  
HETATM  131  H75 UNL     1      15.834  -1.135   0.959  1.00  0.00           H  
HETATM  132  H76 UNL     1      15.408   0.530   1.479  1.00  0.00           H  
HETATM  133  H77 UNL     1      14.916   1.215  -0.920  1.00  0.00           H  
HETATM  134  H78 UNL     1      16.575   0.870  -0.472  1.00  0.00           H  
HETATM  135  H79 UNL     1      16.565  -0.218  -2.437  1.00  0.00           H  
HETATM  136  H80 UNL     1      15.741  -1.598  -1.571  1.00  0.00           H  
HETATM  137  H81 UNL     1      14.808  -0.405  -2.539  1.00  0.00           H  
HETATM  138  H82 UNL     1      -2.985   1.745  -0.698  1.00  0.00           H  
HETATM  139  H83 UNL     1      -2.752   2.612  -2.264  1.00  0.00           H  
HETATM  140  H84 UNL     1      -4.858   5.958  -1.468  1.00  0.00           H  
HETATM  141  H85 UNL     1      -4.329   2.674   1.646  1.00  0.00           H  
HETATM  142  H86 UNL     1      -5.594   1.815   0.710  1.00  0.00           H  
HETATM  143  H87 UNL     1      -6.129   1.830   3.078  1.00  0.00           H  
HETATM  144  H88 UNL     1      -7.335   2.899   2.284  1.00  0.00           H  
HETATM  145  H89 UNL     1      -6.458   4.745   3.013  1.00  0.00           H  
HETATM  146  H90 UNL     1      -6.134   3.652   4.334  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8   70   71
CONECT    8    9   72   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   18   88
CONECT   18   19   89
CONECT   19   20
CONECT   20   21   48   90
CONECT   21   22   91   92
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   93   94
CONECT   26   27   95   96
CONECT   27   28   97   98
CONECT   28   29   99  100
CONECT   29   30  101  102
CONECT   30   31  103  104
CONECT   31   32  105  106
CONECT   32   33  107  108
CONECT   33   34  109  110
CONECT   34   35  111  112
CONECT   35   36  113  114
CONECT   36   37  115  116
CONECT   37   38  117  118
CONECT   38   39   39  119
CONECT   39   40  120
CONECT   40   41  121  122
CONECT   41   42  123  124
CONECT   42   43  125  126
CONECT   43   44  127  128
CONECT   44   45  129  130
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47  135  136  137
CONECT   48   49  138  139
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  140
CONECT   53   54
CONECT   54   55  141  142
CONECT   55   56  143  144
CONECT   56  145  146
END
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SMILES for #<Metabolite:0x00007f9233004548>

[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC
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INCHI for #<Metabolite:0x00007f9233004548>

InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h17-20,39,42,46H,3-16,21-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b19-17-,20-18-,42-39-/t46-/m1/s1
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Synonyms
ValueSource
1-Nervonoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphoethanolamineHMDB
GPEtn(24:1/18:1)HMDB
GPEtn(24:1n9/18:1n9)HMDB
GPEtn(24:1W9/18:1W9)HMDB
GPEtn(42:2)HMDB
PE(24:1/18:1)HMDB
PE(24:1N9/18:1N9)HMDB
PE(24:1W9/18:1W9)HMDB
PE(42:2)HMDB
Phophatidylethanolamine(24:1/18:1)HMDB
Phophatidylethanolamine(24:1n9/18:1n9)HMDB
Phophatidylethanolamine(24:1W9/18:1W9)HMDB
Phophatidylethanolamine(42:2)HMDB
(2-Aminoethoxy)[(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinateHMDB
Molecular FormulaC47H90NO7P
Average Mass812.1938
Monoisotopic Mass811.645490751
IUPAC Name(2-aminoethoxy)[(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)O\C=C/CCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h17-20,39,42,46H,3-16,21-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b19-17-,20-18-,42-39-/t46-/m1/s1
InChI KeyFAEYIXWOZKBCOW-BRXUZWRZSA-N