Hmdb loader

Showing metabocard for PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) (HMDB0114589)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:07:18 UTC
Update Date2022-11-30 19:25:48 UTC
HMDB IDHMDB0114589
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
DescriptionPE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) is a dimethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Dimethylphosphatidylethanolamines are usually found at trace levels in animal or plant tissues. They can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position and one chain of eicosenoic acid at the C-2 position. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids are ubiquitous in nature. They are key components of the cell lipid bilayer and are involved in metabolism and signaling.
Structure
Data?1563873497
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
  Mrv1652309161704182D          

 60 59  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

HMDB0114589
     RDKit          3D
PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
143142  0  0  0  0  0  0  0  0999 V2000
  -13.7530   -0.3423    7.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5892    0.7435    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59143  1  0
M  END
Download

3D SDF for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
  Mrv1652309161704182D          

 60 59  0  0  1  0            999 V2000
   29.3976   11.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4018   10.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3643   11.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6161   10.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1970   11.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0560   10.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   10.8436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.0595   11.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0893   10.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6839   11.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4494   10.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2016   11.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9964   10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3976    9.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1995   12.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2545   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7154   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0013   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2872   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7481   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0340   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4948   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7807   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9557   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2416   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5275   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5827    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5827    8.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8686    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1545    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4404    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7262    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0121    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2980    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5839    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8698    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1557    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4416    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6178    9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9037    9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 36 37  2  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114589

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H84NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26,29,31,35,37,47H,5-6,8,10-12,14,16-18,23,25,27-28,30,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,31-29-,37-35-

> <INCHI_KEY>
LDZYIMAFTMRDDR-YTIIJPPNSA-N

> <FORMULA>
C49H84NO8P

> <MOLECULAR_WEIGHT>
846.184

> <EXACT_MASS>
845.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
101.86570715140518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethoxy]({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy})phosphinic acid

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
12.710236949515501

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745906908

> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
254.89940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethoxy(3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

HMDB0114589
     RDKit          3D
PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))
143142  0  0  0  0  0  0  0  0999 V2000
  -13.7530   -0.3423    7.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5892    0.7435    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6898    0.5990    5.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
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Download

PDB for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
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HETATM   18  O   UNK     0      50.280  22.830   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.741  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.408  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.075  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.535  20.619   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.202  21.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.869  20.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.329  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.996  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.663  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.123  20.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.790  21.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.457  20.619   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.917  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.584  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.251  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.711  20.619   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.378  21.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.045  20.619   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.354  17.730   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      53.354  16.290   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      52.021  18.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      50.688  17.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.355  18.501   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      48.022  17.730   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.689  18.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.356  17.730   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      44.023  18.501   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.690  17.730   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      41.357  18.501   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.024  17.730   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.484  17.730   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.151  18.501   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.818  17.730   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.485  18.501   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.152  17.730   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.819  18.501   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.486  17.730   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.153  18.501   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.820  17.730   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   17                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15    2   40                                                       
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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   39                                                       
CONECT   39   38                                                            
CONECT   40   15   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   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   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
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3D PDB for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

COMPND    HMDB0114589
HETATM    1  C1  UNL     1     -13.753  -0.342   7.525  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.589   0.744   6.475  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.690   0.599   5.525  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.598   0.368   4.271  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.273   0.182   3.537  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.381  -1.251   3.033  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.490  -1.589   1.790  1.00  0.00           C  
HETATM    8  C8  UNL     1     -13.494  -0.582   0.683  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.886  -1.182  -0.502  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.889  -0.920  -1.188  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.866   0.154  -1.080  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.933   0.872  -2.407  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.988   0.753  -3.292  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.752  -0.066  -3.120  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.586   0.823  -3.339  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.695   0.997  -2.395  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.849   0.309  -1.094  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.616  -0.557  -0.949  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.839  -0.554   0.050  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.911   0.230   1.287  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.643   1.168   1.439  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.546   0.208   0.942  1.00  0.00           C  
HETATM   23  O1  UNL     1      -2.087  -0.657   1.625  1.00  0.00           O  
HETATM   24  O2  UNL     1      -2.085   0.323  -0.296  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.645   0.421  -1.458  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.331   0.159  -2.049  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.407  -1.317  -2.610  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.461  -1.351  -3.687  1.00  0.00           O  
HETATM   29  P1  UNL     1      -0.336  -2.469  -4.853  1.00  0.00           P  
HETATM   30  O4  UNL     1       0.713  -3.383  -5.296  1.00  0.00           O  
HETATM   31  O5  UNL     1      -1.483  -3.335  -3.872  1.00  0.00           O  
HETATM   32  O6  UNL     1      -1.146  -1.518  -5.807  1.00  0.00           O  
HETATM   33  C26 UNL     1      -1.804  -0.843  -6.557  1.00  0.00           C  
HETATM   34  C27 UNL     1      -1.435   0.689  -6.670  1.00  0.00           C  
HETATM   35  N1  UNL     1      -0.147   0.899  -7.146  1.00  0.00           N  
HETATM   36  C28 UNL     1       0.169   0.527  -8.475  1.00  0.00           C  
HETATM   37  C29 UNL     1       0.906   1.184  -6.255  1.00  0.00           C  
HETATM   38  O7  UNL     1       0.879   0.593  -1.771  1.00  0.00           O  
HETATM   39  C30 UNL     1       1.639   1.572  -2.230  1.00  0.00           C  
HETATM   40  O8  UNL     1       1.093   2.313  -3.167  1.00  0.00           O  
HETATM   41  C31 UNL     1       2.999   1.945  -1.886  1.00  0.00           C  
HETATM   42  C32 UNL     1       3.505   1.262  -0.633  1.00  0.00           C  
HETATM   43  C33 UNL     1       3.189  -0.222  -0.566  1.00  0.00           C  
HETATM   44  C34 UNL     1       3.770  -0.783   0.698  1.00  0.00           C  
HETATM   45  C35 UNL     1       5.183  -1.149   0.744  1.00  0.00           C  
HETATM   46  C36 UNL     1       6.177  -0.258   0.150  1.00  0.00           C  
HETATM   47  C37 UNL     1       7.612  -0.740   0.506  1.00  0.00           C  
HETATM   48  C38 UNL     1       7.784  -0.327   1.926  1.00  0.00           C  
HETATM   49  C39 UNL     1       9.095  -0.823   2.546  1.00  0.00           C  
HETATM   50  C40 UNL     1       9.241  -0.140   3.853  1.00  0.00           C  
HETATM   51  C41 UNL     1      10.309   0.614   4.009  1.00  0.00           C  
HETATM   52  C42 UNL     1      11.266   0.722   2.853  1.00  0.00           C  
HETATM   53  C43 UNL     1      12.508  -0.012   3.230  1.00  0.00           C  
HETATM   54  C44 UNL     1      13.536  -0.004   2.132  1.00  0.00           C  
HETATM   55  C45 UNL     1      14.703  -0.894   2.622  1.00  0.00           C  
HETATM   56  C46 UNL     1      15.212  -0.404   3.917  1.00  0.00           C  
HETATM   57  C47 UNL     1      15.734   0.995   3.943  1.00  0.00           C  
HETATM   58  C48 UNL     1      16.986   1.255   3.189  1.00  0.00           C  
HETATM   59  C49 UNL     1      16.988   0.981   1.739  1.00  0.00           C  
HETATM   60  H1  UNL     1     -13.169  -0.050   8.402  1.00  0.00           H  
HETATM   61  H2  UNL     1     -14.814  -0.480   7.785  1.00  0.00           H  
HETATM   62  H3  UNL     1     -13.374  -1.288   7.054  1.00  0.00           H  
HETATM   63  H4  UNL     1     -12.583   0.735   6.111  1.00  0.00           H  
HETATM   64  H5  UNL     1     -13.780   1.762   6.984  1.00  0.00           H  
HETATM   65  H6  UNL     1     -15.716   0.710   5.983  1.00  0.00           H  
HETATM   66  H7  UNL     1     -15.495   0.260   3.633  1.00  0.00           H  
HETATM   67  H8  UNL     1     -12.413   0.352   4.171  1.00  0.00           H  
HETATM   68  H9  UNL     1     -13.312   0.928   2.744  1.00  0.00           H  
HETATM   69  H10 UNL     1     -13.348  -1.973   3.883  1.00  0.00           H  
HETATM   70  H11 UNL     1     -13.579  -2.673   1.547  1.00  0.00           H  
HETATM   71  H12 UNL     1     -14.518  -0.255   0.469  1.00  0.00           H  
HETATM   72  H13 UNL     1     -12.819   0.228   1.021  1.00  0.00           H  
HETATM   73  H14 UNL     1     -13.485  -2.110  -0.916  1.00  0.00           H  
HETATM   74  H15 UNL     1     -11.660  -1.614  -2.104  1.00  0.00           H  
HETATM   75  H16 UNL     1      -9.887  -0.122  -0.835  1.00  0.00           H  
HETATM   76  H17 UNL     1     -11.332   0.889  -0.329  1.00  0.00           H  
HETATM   77  H18 UNL     1     -11.809   1.499  -2.597  1.00  0.00           H  
HETATM   78  H19 UNL     1     -10.129   1.335  -4.232  1.00  0.00           H  
HETATM   79  H20 UNL     1      -8.782  -0.664  -2.239  1.00  0.00           H  
HETATM   80  H21 UNL     1      -8.831  -0.815  -4.031  1.00  0.00           H  
HETATM   81  H22 UNL     1      -7.481   1.312  -4.301  1.00  0.00           H  
HETATM   82  H23 UNL     1      -5.818   1.632  -2.495  1.00  0.00           H  
HETATM   83  H24 UNL     1      -6.674   1.124  -0.272  1.00  0.00           H  
HETATM   84  H25 UNL     1      -7.700  -0.250  -0.862  1.00  0.00           H  
HETATM   85  H26 UNL     1      -5.392  -1.258  -1.797  1.00  0.00           H  
HETATM   86  H27 UNL     1      -3.961  -1.285  -0.023  1.00  0.00           H  
HETATM   87  H28 UNL     1      -5.799   0.851   1.407  1.00  0.00           H  
HETATM   88  H29 UNL     1      -4.930  -0.484   2.163  1.00  0.00           H  
HETATM   89  H30 UNL     1      -3.525   1.305   2.518  1.00  0.00           H  
HETATM   90  H31 UNL     1      -3.754   2.057   0.908  1.00  0.00           H  
HETATM   91  H32 UNL     1      -1.813   1.562  -1.798  1.00  0.00           H  
HETATM   92  H33 UNL     1      -2.383  -0.014  -2.279  1.00  0.00           H  
HETATM   93  H34 UNL     1      -0.569   0.693  -3.154  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.018  -1.983  -1.788  1.00  0.00           H  
HETATM   95  H36 UNL     1      -1.415  -1.543  -2.926  1.00  0.00           H  
HETATM   96  H37 UNL     1      -1.042  -3.916  -3.243  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.978  -1.150  -7.653  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.922  -0.736  -6.237  1.00  0.00           H  
HETATM   99  H40 UNL     1      -1.504   1.125  -5.625  1.00  0.00           H  
HETATM  100  H41 UNL     1      -2.256   1.138  -7.314  1.00  0.00           H  
HETATM  101  H42 UNL     1       0.561   1.392  -9.041  1.00  0.00           H  
HETATM  102  H43 UNL     1       0.957  -0.262  -8.542  1.00  0.00           H  
HETATM  103  H44 UNL     1      -0.754   0.103  -8.988  1.00  0.00           H  
HETATM  104  H45 UNL     1       0.843   0.601  -5.295  1.00  0.00           H  
HETATM  105  H46 UNL     1       0.886   2.284  -5.981  1.00  0.00           H  
HETATM  106  H47 UNL     1       1.941   0.958  -6.667  1.00  0.00           H  
HETATM  107  H48 UNL     1       3.193   3.054  -1.824  1.00  0.00           H  
HETATM  108  H49 UNL     1       3.658   1.591  -2.738  1.00  0.00           H  
HETATM  109  H50 UNL     1       4.640   1.338  -0.791  1.00  0.00           H  
HETATM  110  H51 UNL     1       3.339   1.807   0.286  1.00  0.00           H  
HETATM  111  H52 UNL     1       3.641  -0.660  -1.497  1.00  0.00           H  
HETATM  112  H53 UNL     1       2.105  -0.443  -0.616  1.00  0.00           H  
HETATM  113  H54 UNL     1       3.553  -0.064   1.557  1.00  0.00           H  
HETATM  114  H55 UNL     1       3.130  -1.683   0.987  1.00  0.00           H  
HETATM  115  H56 UNL     1       5.331  -2.231   0.393  1.00  0.00           H  
HETATM  116  H57 UNL     1       5.423  -1.269   1.856  1.00  0.00           H  
HETATM  117  H58 UNL     1       6.133   0.759   0.568  1.00  0.00           H  
HETATM  118  H59 UNL     1       6.118  -0.289  -0.938  1.00  0.00           H  
HETATM  119  H60 UNL     1       8.297  -0.144  -0.111  1.00  0.00           H  
HETATM  120  H61 UNL     1       7.748  -1.797   0.314  1.00  0.00           H  
HETATM  121  H62 UNL     1       7.839   0.811   1.965  1.00  0.00           H  
HETATM  122  H63 UNL     1       6.999  -0.646   2.630  1.00  0.00           H  
HETATM  123  H64 UNL     1       8.853  -1.934   2.862  1.00  0.00           H  
HETATM  124  H65 UNL     1       9.922  -0.891   1.881  1.00  0.00           H  
HETATM  125  H66 UNL     1       8.522  -0.255   4.612  1.00  0.00           H  
HETATM  126  H67 UNL     1      10.532   1.159   4.905  1.00  0.00           H  
HETATM  127  H68 UNL     1      11.584   1.832   2.832  1.00  0.00           H  
HETATM  128  H69 UNL     1      10.906   0.533   1.886  1.00  0.00           H  
HETATM  129  H70 UNL     1      12.912   0.493   4.153  1.00  0.00           H  
HETATM  130  H71 UNL     1      12.288  -1.052   3.566  1.00  0.00           H  
HETATM  131  H72 UNL     1      13.117  -0.468   1.225  1.00  0.00           H  
HETATM  132  H73 UNL     1      13.844   1.007   1.891  1.00  0.00           H  
HETATM  133  H74 UNL     1      15.399  -1.017   1.841  1.00  0.00           H  
HETATM  134  H75 UNL     1      14.146  -1.873   2.865  1.00  0.00           H  
HETATM  135  H76 UNL     1      14.465  -0.553   4.745  1.00  0.00           H  
HETATM  136  H77 UNL     1      16.055  -1.120   4.202  1.00  0.00           H  
HETATM  137  H78 UNL     1      14.957   1.714   3.519  1.00  0.00           H  
HETATM  138  H79 UNL     1      15.939   1.315   5.019  1.00  0.00           H  
HETATM  139  H80 UNL     1      17.799   0.688   3.731  1.00  0.00           H  
HETATM  140  H81 UNL     1      17.250   2.344   3.392  1.00  0.00           H  
HETATM  141  H82 UNL     1      17.439  -0.027   1.556  1.00  0.00           H  
HETATM  142  H83 UNL     1      17.727   1.729   1.273  1.00  0.00           H  
HETATM  143  H84 UNL     1      16.051   1.102   1.198  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   82
CONECT   17   18   83   84
CONECT   18   19   19   85
CONECT   19   20   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   91   92
CONECT   26   27   38   93
CONECT   27   28   94   95
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   96
CONECT   32   33
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36   37
CONECT   36  101  102  103
CONECT   37  104  105  106
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47  117  118
CONECT   47   48  119  120
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51   51  125
CONECT   51   52  126
CONECT   52   53  127  128
CONECT   53   54  129  130
CONECT   54   55  131  132
CONECT   55   56  133  134
CONECT   56   57  135  136
CONECT   57   58  137  138
CONECT   58   59  139  140
CONECT   59  141  142  143
END
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SMILES for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0114589 (PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)))

InChI=1S/C49H84NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26,29,31,35,37,47H,5-6,8,10-12,14,16-18,23,25,27-28,30,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,31-29-,37-35-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-docosahexaenoyl-2-eicosenoyl-sn-glycero-3-phospho-N,N-dimethylethanolamineSMPDB, HMDB
PE-NMe2(22:6/20:1)SMPDB, HMDB
PE-NMe2(22:6n3/20:1n9)SMPDB, HMDB
PE-NMe2(22:6w3/20:1w9)SMPDB, HMDB
PE-NMe2(42:7)SMPDB, HMDB
DMPE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))SMPDB, HMDB
DMPE(22:6/20:1)SMPDB, HMDB
DMPE(22:6n3/20:1n9)SMPDB, HMDB
DMPE(22:6w3/20:1w9)SMPDB, HMDB
DMPE(42:7)SMPDB, HMDB
dimethylphosphatidylethanolamineSMPDB, HMDB
N-dimethylphosphatidylethanolamineSMPDB, HMDB
phosphatidyl-N-dimethylethanolamineSMPDB, HMDB
phosphatidyl-N,N-dimethylethanolamineSMPDB, HMDB
PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))SMPDB
[2-(dimethylamino)Ethoxy]({3-[(4Z,7Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy})phosphinateGenerator, HMDB
Chemical FormulaC49H84NO8P
Average Molecular Weight846.184
Monoisotopic Molecular Weight845.593455667
IUPAC Name[2-(dimethylamino)ethoxy]({3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy})phosphinic acid
Traditional Name2-(dimethylamino)ethoxy(3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C49H84NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19-22,24,26,29,31,35,37,47H,5-6,8,10-12,14,16-18,23,25,27-28,30,32-34,36,38-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,22-20-,26-24-,31-29-,37-35-
InChI KeyLDZYIMAFTMRDDR-YTIIJPPNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentDimethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Dimethylphosphatidylethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
Naturally occurring process
RoleNot Available
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
PropertyValueSource
logP9.19ALOGPS
logP12.71ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area111.6 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity254.9 m³·mol⁻¹ChemAxon
Polarizability101.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+318.67931661259
DarkChem[M-H]-304.4631661259
DeepCCS[M+H]+293.30630932474
DeepCCS[M-H]-291.41130932474
DeepCCS[M-2H]-324.64830932474
DeepCCS[M+Na]+299.06730932474
AllCCS[M+H]+294.732859911
AllCCS[M+H-H2O]+294.632859911
AllCCS[M+NH4]+294.832859911
AllCCS[M+Na]+294.832859911
AllCCS[M-H]-291.832859911
AllCCS[M+Na-2H]-299.432859911
AllCCS[M+HCOO]-307.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC5649.2Standard polar33892256
PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC5341.2Standard non polar33892256
PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z))[H]C(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC5777.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) 10V, Positive-QTOFsplash10-0002-2100000940-b11b12f3c26ae60b08122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) 20V, Positive-QTOFsplash10-0ac0-7100001900-cc9fc0f522d1314e9e782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) 40V, Positive-QTOFsplash10-00di-4923000000-6f3462bc4f96f62e89282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) 10V, Negative-QTOFsplash10-0006-0300000090-eb40ae70d05cd5cbcfd22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) 20V, Negative-QTOFsplash10-05p7-6656091030-aaac933269dce4c0dd132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe2(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11Z)) 40V, Negative-QTOFsplash10-00or-9834100000-83b5bc1daa9108ac88942021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131821696
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available