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Showing metabocard for PE-NMe(22:0/22:0) (HMDB0113528)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 23:19:57 UTC
Update Date2022-11-30 19:25:04 UTC
HMDB IDHMDB0113528
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe(22:0/22:0)
DescriptionPE-NMe(22:0/22:0) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and it is formed by sequential methylation of phosphatidylethanolamine as part of a mechanism for biosynthesis of phosphatidylcholine. Monomethylphosphatidylethanolamines 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-NMe(22:0/22:0), in particular, consists of one chain of behenic acid at the C-1 position and one chain of behenic 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?1563873376
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0113528 (PE-NMe(22:0/22:0))

PE-NMe(22:0/22:0)
  Mrv1652303302022332D          

 61 60  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
   26.9360   11.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9360   12.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.7936   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9372   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0113528 (PE-NMe(22:0/22:0))

HMDB0113528
     RDKit          3D
PE-NMe(22:0/22:0)
160159  0  0  0  0  0  0  0  0999 V2000
   -3.5319    6.0846    7.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    5.3901    6.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    4.0857    7.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    3.3703    6.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    3.0096    5.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    2.0956    5.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.7400    3.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    1.0531    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    0.6547    1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.2953    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0325    0.0765    3.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    0.6109    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8021    1.5045    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3908    1.3949   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2448   -1.6229    3.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.0978    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0113528 (PE-NMe(22:0/22:0))

PE-NMe(22:0/22:0)
  Mrv1652303302022332D          

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M  END
> <DATABASE_ID>
HMDB0113528

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H100NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48,51H,4-47H2,1-3H3,(H,54,55)

> <INCHI_KEY>
DAWLMXKVMBXHEV-UHFFFAOYSA-N

> <FORMULA>
C50H100NO8P

> <MOLECULAR_WEIGHT>
874.323

> <EXACT_MASS>
873.718656182

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
113.8095436969152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(docosanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
9.80

> <JCHEM_LOGP>
16.009421487440566

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214

> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881

> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999

> <JCHEM_REFRACTIVITY>
250.99050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis(docosanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0113528 (PE-NMe(22:0/22:0))

HMDB0113528
     RDKit          3D
PE-NMe(22:0/22:0)
160159  0  0  0  0  0  0  0  0999 V2000
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 26106  1  0
 27107  1  0
 27108  1  0
 31109  1  0
 33110  1  0
 33111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 36115  1  0
 36116  1  0
 36117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 42122  1  0
 42123  1  0
 43124  1  0
 43125  1  0
 44126  1  0
 44127  1  0
 45128  1  0
 45129  1  0
 46130  1  0
 46131  1  0
 47132  1  0
 47133  1  0
 48134  1  0
 48135  1  0
 49136  1  0
 49137  1  0
 50138  1  0
 50139  1  0
 51140  1  0
 51141  1  0
 52142  1  0
 52143  1  0
 53144  1  0
 53145  1  0
 54146  1  0
 54147  1  0
 55148  1  0
 55149  1  0
 56150  1  0
 56151  1  0
 57152  1  0
 57153  1  0
 58154  1  0
 58155  1  0
 59156  1  0
 59157  1  0
 60158  1  0
 60159  1  0
 60160  1  0
M  END
Download

PDB for HMDB0113528 (PE-NMe(22:0/22:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(22:0/22:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      54.876  22.296   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      54.883  20.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.947  21.185   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      51.550  20.518   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      56.368  21.019   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      57.971  20.241   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      59.844  20.241   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      59.844  21.781   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      59.900  18.701   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      61.384  20.186   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      62.877  20.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.306  20.186   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      65.710  21.112   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      67.193  20.144   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      54.876  17.971   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      50.281  21.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      50.281  22.830   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      48.948  20.619   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.614  21.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.281  20.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.948  21.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.615  20.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.282  21.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.949  20.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.616  21.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.283  20.619   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.950  21.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.617  20.619   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.284  21.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.951  20.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.618  21.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.285  20.619   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.952  21.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.619  20.619   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.286  21.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.953  20.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.620  21.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.287  20.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.734  17.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.401  16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.068  17.711   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.735  16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.402  17.711   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.069  16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.736  17.711   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.403  16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.070  17.711   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.737  16.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.404  17.711   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.071  16.940   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.738  17.711   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   15                                             
CONECT    3    2    4                                                       
CONECT    4    3   16                                                       
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                                                       
CONECT   14   13                                                            
CONECT   15    2   39                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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                                                            
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   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   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0113528 (PE-NMe(22:0/22:0))

COMPND    HMDB0113528
HETATM    1  C1  UNL     1      -3.532   6.085   7.639  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.426   5.390   6.899  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.063   4.086   7.590  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.952   3.370   6.872  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.276   3.010   5.446  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.464   2.096   5.340  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.801   1.740   3.907  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.631   1.053   3.247  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.852   0.655   1.832  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.919  -0.295   1.523  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.003  -1.637   2.100  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.892  -2.611   1.915  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.615  -2.277   2.593  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.502  -3.302   2.323  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.708  -2.920   3.116  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.260  -1.556   2.850  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.445  -1.259   3.739  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.032   0.076   3.650  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.696   0.611   2.477  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.080   0.746   1.159  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.802   1.505   1.033  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.470   1.629  -0.387  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.391   1.395  -1.244  1.00  0.00           O  
HETATM   24  O2  UNL     1       1.240   1.987  -0.929  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.117   2.109  -2.327  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.227   2.381  -2.857  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.866   3.618  -2.198  1.00  0.00           C  
HETATM   28  O3  UNL     1      -1.103   3.283  -0.876  1.00  0.00           O  
HETATM   29  P1  UNL     1      -1.798   4.538  -0.004  1.00  0.00           P  
HETATM   30  O4  UNL     1      -1.628   4.342   1.483  1.00  0.00           O  
HETATM   31  O5  UNL     1      -1.129   6.036  -0.420  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.442   4.587  -0.320  1.00  0.00           O  
HETATM   33  C26 UNL     1      -4.076   3.390  -0.079  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.555   3.493  -0.376  1.00  0.00           C  
HETATM   35  N1  UNL     1      -6.222   2.230  -0.125  1.00  0.00           N  
HETATM   36  C28 UNL     1      -7.632   2.344  -0.386  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.155   1.292  -2.721  1.00  0.00           O  
HETATM   38  C29 UNL     1      -1.817   0.892  -3.852  1.00  0.00           C  
HETATM   39  O8  UNL     1      -1.588   1.520  -4.935  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.805  -0.249  -3.914  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.491  -0.146  -5.220  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.491  -1.154  -5.606  1.00  0.00           C  
HETATM   43  C33 UNL     1      -4.112  -2.542  -5.845  1.00  0.00           C  
HETATM   44  C34 UNL     1      -3.467  -3.387  -4.825  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.197  -3.572  -3.558  1.00  0.00           C  
HETATM   46  C36 UNL     1      -3.533  -4.475  -2.598  1.00  0.00           C  
HETATM   47  C37 UNL     1      -2.246  -4.172  -1.962  1.00  0.00           C  
HETATM   48  C38 UNL     1      -1.000  -3.969  -2.716  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.107  -3.826  -1.612  1.00  0.00           C  
HETATM   50  C40 UNL     1       1.421  -3.584  -2.291  1.00  0.00           C  
HETATM   51  C41 UNL     1       2.503  -3.476  -1.236  1.00  0.00           C  
HETATM   52  C42 UNL     1       3.867  -3.192  -1.941  1.00  0.00           C  
HETATM   53  C43 UNL     1       4.890  -3.124  -0.886  1.00  0.00           C  
HETATM   54  C44 UNL     1       6.254  -2.739  -1.250  1.00  0.00           C  
HETATM   55  C45 UNL     1       7.049  -3.480  -2.243  1.00  0.00           C  
HETATM   56  C46 UNL     1       6.611  -3.436  -3.654  1.00  0.00           C  
HETATM   57  C47 UNL     1       7.536  -4.243  -4.565  1.00  0.00           C  
HETATM   58  C48 UNL     1       7.556  -5.682  -4.168  1.00  0.00           C  
HETATM   59  C49 UNL     1       6.148  -6.278  -4.261  1.00  0.00           C  
HETATM   60  C50 UNL     1       6.202  -7.730  -3.858  1.00  0.00           C  
HETATM   61  H1  UNL     1      -4.192   5.397   8.206  1.00  0.00           H  
HETATM   62  H2  UNL     1      -3.080   6.748   8.436  1.00  0.00           H  
HETATM   63  H3  UNL     1      -4.119   6.782   7.005  1.00  0.00           H  
HETATM   64  H4  UNL     1      -2.736   5.214   5.850  1.00  0.00           H  
HETATM   65  H5  UNL     1      -1.535   6.057   6.904  1.00  0.00           H  
HETATM   66  H6  UNL     1      -2.938   3.454   7.805  1.00  0.00           H  
HETATM   67  H7  UNL     1      -1.639   4.379   8.586  1.00  0.00           H  
HETATM   68  H8  UNL     1      -0.054   4.044   6.928  1.00  0.00           H  
HETATM   69  H9  UNL     1      -0.704   2.458   7.446  1.00  0.00           H  
HETATM   70  H10 UNL     1      -1.461   3.916   4.873  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.340   2.505   5.059  1.00  0.00           H  
HETATM   72  H12 UNL     1      -3.328   2.451   5.907  1.00  0.00           H  
HETATM   73  H13 UNL     1      -2.159   1.131   5.824  1.00  0.00           H  
HETATM   74  H14 UNL     1      -2.960   2.716   3.386  1.00  0.00           H  
HETATM   75  H15 UNL     1      -3.708   1.121   3.915  1.00  0.00           H  
HETATM   76  H16 UNL     1      -1.239   0.220   3.827  1.00  0.00           H  
HETATM   77  H17 UNL     1      -0.796   1.817   3.226  1.00  0.00           H  
HETATM   78  H18 UNL     1      -2.189   1.630   1.248  1.00  0.00           H  
HETATM   79  H19 UNL     1      -0.913   0.440   1.326  1.00  0.00           H  
HETATM   80  H20 UNL     1      -2.924  -0.400   0.373  1.00  0.00           H  
HETATM   81  H21 UNL     1      -3.913   0.223   1.693  1.00  0.00           H  
HETATM   82  H22 UNL     1      -3.245  -1.623   3.210  1.00  0.00           H  
HETATM   83  H23 UNL     1      -3.972  -2.098   1.687  1.00  0.00           H  
HETATM   84  H24 UNL     1      -1.736  -2.827   0.817  1.00  0.00           H  
HETATM   85  H25 UNL     1      -2.250  -3.621   2.310  1.00  0.00           H  
HETATM   86  H26 UNL     1      -0.765  -2.282   3.707  1.00  0.00           H  
HETATM   87  H27 UNL     1      -0.200  -1.313   2.308  1.00  0.00           H  
HETATM   88  H28 UNL     1       0.087  -4.285   2.613  1.00  0.00           H  
HETATM   89  H29 UNL     1       0.709  -3.348   1.229  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.505  -3.676   2.855  1.00  0.00           H  
HETATM   91  H31 UNL     1       1.493  -3.104   4.186  1.00  0.00           H  
HETATM   92  H32 UNL     1       1.479  -0.782   3.077  1.00  0.00           H  
HETATM   93  H33 UNL     1       2.588  -1.482   1.801  1.00  0.00           H  
HETATM   94  H34 UNL     1       3.039  -1.377   4.794  1.00  0.00           H  
HETATM   95  H35 UNL     1       4.199  -2.095   3.684  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.215   0.798   4.028  1.00  0.00           H  
HETATM   97  H37 UNL     1       4.782   0.131   4.539  1.00  0.00           H  
HETATM   98  H38 UNL     1       5.166   1.635   2.770  1.00  0.00           H  
HETATM   99  H39 UNL     1       5.654   0.003   2.313  1.00  0.00           H  
HETATM  100  H40 UNL     1       4.074  -0.206   0.577  1.00  0.00           H  
HETATM  101  H41 UNL     1       4.831   1.375   0.536  1.00  0.00           H  
HETATM  102  H42 UNL     1       2.953   2.486   1.534  1.00  0.00           H  
HETATM  103  H43 UNL     1       1.989   0.990   1.542  1.00  0.00           H  
HETATM  104  H44 UNL     1       1.819   2.860  -2.746  1.00  0.00           H  
HETATM  105  H45 UNL     1       1.461   1.134  -2.747  1.00  0.00           H  
HETATM  106  H46 UNL     1      -0.176   2.652  -3.920  1.00  0.00           H  
HETATM  107  H47 UNL     1      -0.248   4.501  -2.340  1.00  0.00           H  
HETATM  108  H48 UNL     1      -1.862   3.813  -2.652  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.687   6.729   0.031  1.00  0.00           H  
HETATM  110  H50 UNL     1      -4.024   3.116   1.014  1.00  0.00           H  
HETATM  111  H51 UNL     1      -3.665   2.531  -0.626  1.00  0.00           H  
HETATM  112  H52 UNL     1      -5.982   4.273   0.326  1.00  0.00           H  
HETATM  113  H53 UNL     1      -5.769   3.784  -1.413  1.00  0.00           H  
HETATM  114  H54 UNL     1      -6.068   1.830   0.805  1.00  0.00           H  
HETATM  115  H55 UNL     1      -8.189   1.589   0.240  1.00  0.00           H  
HETATM  116  H56 UNL     1      -7.991   3.350  -0.031  1.00  0.00           H  
HETATM  117  H57 UNL     1      -7.931   2.175  -1.422  1.00  0.00           H  
HETATM  118  H58 UNL     1      -3.530  -0.168  -3.076  1.00  0.00           H  
HETATM  119  H59 UNL     1      -2.177  -1.144  -3.809  1.00  0.00           H  
HETATM  120  H60 UNL     1      -2.723  -0.067  -6.038  1.00  0.00           H  
HETATM  121  H61 UNL     1      -4.035   0.856  -5.210  1.00  0.00           H  
HETATM  122  H62 UNL     1      -4.915  -0.778  -6.607  1.00  0.00           H  
HETATM  123  H63 UNL     1      -5.422  -1.053  -4.956  1.00  0.00           H  
HETATM  124  H64 UNL     1      -3.431  -2.555  -6.754  1.00  0.00           H  
HETATM  125  H65 UNL     1      -5.026  -3.120  -6.226  1.00  0.00           H  
HETATM  126  H66 UNL     1      -3.498  -4.458  -5.307  1.00  0.00           H  
HETATM  127  H67 UNL     1      -2.408  -3.252  -4.689  1.00  0.00           H  
HETATM  128  H68 UNL     1      -5.251  -3.949  -3.762  1.00  0.00           H  
HETATM  129  H69 UNL     1      -4.368  -2.601  -3.005  1.00  0.00           H  
HETATM  130  H70 UNL     1      -3.395  -5.524  -3.080  1.00  0.00           H  
HETATM  131  H71 UNL     1      -4.271  -4.777  -1.761  1.00  0.00           H  
HETATM  132  H72 UNL     1      -2.414  -3.168  -1.396  1.00  0.00           H  
HETATM  133  H73 UNL     1      -2.068  -4.853  -1.058  1.00  0.00           H  
HETATM  134  H74 UNL     1      -0.891  -3.002  -3.263  1.00  0.00           H  
HETATM  135  H75 UNL     1      -0.740  -4.834  -3.331  1.00  0.00           H  
HETATM  136  H76 UNL     1       0.047  -4.738  -1.018  1.00  0.00           H  
HETATM  137  H77 UNL     1      -0.184  -2.964  -0.994  1.00  0.00           H  
HETATM  138  H78 UNL     1       1.665  -4.427  -2.975  1.00  0.00           H  
HETATM  139  H79 UNL     1       1.372  -2.653  -2.875  1.00  0.00           H  
HETATM  140  H80 UNL     1       2.649  -4.419  -0.683  1.00  0.00           H  
HETATM  141  H81 UNL     1       2.312  -2.608  -0.595  1.00  0.00           H  
HETATM  142  H82 UNL     1       3.953  -4.103  -2.587  1.00  0.00           H  
HETATM  143  H83 UNL     1       3.805  -2.266  -2.509  1.00  0.00           H  
HETATM  144  H84 UNL     1       4.479  -2.442  -0.075  1.00  0.00           H  
HETATM  145  H85 UNL     1       4.911  -4.134  -0.338  1.00  0.00           H  
HETATM  146  H86 UNL     1       6.872  -2.703  -0.274  1.00  0.00           H  
HETATM  147  H87 UNL     1       6.306  -1.630  -1.546  1.00  0.00           H  
HETATM  148  H88 UNL     1       8.143  -3.164  -2.193  1.00  0.00           H  
HETATM  149  H89 UNL     1       7.103  -4.568  -1.922  1.00  0.00           H  
HETATM  150  H90 UNL     1       6.756  -2.362  -4.017  1.00  0.00           H  
HETATM  151  H91 UNL     1       5.585  -3.665  -3.875  1.00  0.00           H  
HETATM  152  H92 UNL     1       8.574  -3.843  -4.427  1.00  0.00           H  
HETATM  153  H93 UNL     1       7.183  -4.169  -5.602  1.00  0.00           H  
HETATM  154  H94 UNL     1       8.220  -6.264  -4.862  1.00  0.00           H  
HETATM  155  H95 UNL     1       7.950  -5.877  -3.161  1.00  0.00           H  
HETATM  156  H96 UNL     1       5.843  -6.181  -5.338  1.00  0.00           H  
HETATM  157  H97 UNL     1       5.427  -5.683  -3.668  1.00  0.00           H  
HETATM  158  H98 UNL     1       5.332  -8.281  -4.272  1.00  0.00           H  
HETATM  159  H99 UNL     1       7.150  -8.160  -4.249  1.00  0.00           H  
HETATM  160  HA0 UNL     1       6.153  -7.828  -2.759  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   86   87
CONECT   14   15   88   89
CONECT   15   16   90   91
CONECT   16   17   92   93
CONECT   17   18   94   95
CONECT   18   19   96   97
CONECT   19   20   98   99
CONECT   20   21  100  101
CONECT   21   22  102  103
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26  104  105
CONECT   26   27   37  106
CONECT   27   28  107  108
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  109
CONECT   32   33
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36  114
CONECT   36  115  116  117
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42   43  122  123
CONECT   43   44  124  125
CONECT   44   45  126  127
CONECT   45   46  128  129
CONECT   46   47  130  131
CONECT   47   48  132  133
CONECT   48   49  134  135
CONECT   49   50  136  137
CONECT   50   51  138  139
CONECT   51   52  140  141
CONECT   52   53  142  143
CONECT   53   54  144  145
CONECT   54   55  146  147
CONECT   55   56  148  149
CONECT   56   57  150  151
CONECT   57   58  152  153
CONECT   58   59  154  155
CONECT   59   60  156  157
CONECT   60  158  159  160
END
Download

SMILES for HMDB0113528 (PE-NMe(22:0/22:0))

[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0113528 (PE-NMe(22:0/22:0))

InChI=1S/C50H100NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48,51H,4-47H2,1-3H3,(H,54,55)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-behenoyl-2-behenoyl-sn-glycero-3-phosphoethanolamine-N-monomethylSMPDB, HMDB
PE-NMe(22:0/22:0)SMPDB
PE-NMe(44:0)SMPDB, HMDB
MMPE(22:0/22:0)SMPDB, HMDB
MMPE(44:0)SMPDB, HMDB
monomethylphosphatidylethanolamineSMPDB, HMDB
N-monomethylphosphatidylethanolamineSMPDB, HMDB
phosphatidyl-N-methylethanolamineSMPDB, HMDB
[2,3-Bis(docosanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinateGenerator, HMDB
Chemical FormulaC50H100NO8P
Average Molecular Weight874.323
Monoisotopic Molecular Weight873.718656182
IUPAC Name[2,3-bis(docosanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name2,3-bis(docosanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H100NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h48,51H,4-47H2,1-3H3,(H,54,55)
InChI KeyDAWLMXKVMBXHEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine 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 ParentMonomethylphosphatidylethanolamines
Alternative Parents
Substituents
  • Monomethylphosphatidylethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Secondary amine
  • Secondary aliphatic amine
  • 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
Disposition
Source
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
logP9.8ALOGPS
logP16.01ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area120.39 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity250.99 m³·mol⁻¹ChemAxon
Polarizability113.81 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]+316.6231661259
DarkChem[M-H]-298.20931661259
DeepCCS[M+H]+299.330932474
DeepCCS[M-H]-296.90430932474
DeepCCS[M-2H]-329.78830932474
DeepCCS[M+Na]+305.21230932474
AllCCS[M+H]+312.232859911
AllCCS[M+H-H2O]+312.232859911
AllCCS[M+NH4]+312.232859911
AllCCS[M+Na]+312.232859911
AllCCS[M-H]-293.532859911
AllCCS[M+Na-2H]-298.032859911
AllCCS[M+HCOO]-303.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe(22:0/22:0)[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC5113.3Standard polar33892256
PE-NMe(22:0/22:0)[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC5607.5Standard non polar33892256
PE-NMe(22:0/22:0)[H]C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCC6092.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 10V, Negative-QTOFsplash10-00di-0200000090-41ad9c8cc530cac7c45d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 20V, Negative-QTOFsplash10-0fni-6907060160-2742f706f886017570cf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 40V, Negative-QTOFsplash10-0fb9-9603000000-45cfa786f83c2742fd612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 10V, Positive-QTOFsplash10-00di-3100001190-c4c5e24d8266823732d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 20V, Positive-QTOFsplash10-0avi-9200002360-7a874de8c8d62cb5e9a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(22:0/22:0) 40V, Positive-QTOFsplash10-0a4i-6912000000-9b7b1dcd6572b5152d552021-09-24Wishart 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 Compound131820640
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