Hmdb loader

Showing metabocard for PE-NMe(18:0/18:0) (HMDB0112975)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 20:48:11 UTC
Update Date2022-11-30 19:24:47 UTC
HMDB IDHMDB0112975
Secondary Accession NumbersNone
Metabolite Identification
Common NamePE-NMe(18:0/18:0)
DescriptionPE-NMe(18:0/18:0) is a monomethylphosphatidylethanolamine. It is a glycerophospholipid, and 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(18:0/18:0), in particular, consists of two octadecanoyl chain at positions C-1 and C2. Fatty acids containing 16, 18 and 20 carbons are the most common. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.
Structure
Data?1563873315
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112975 (PE-NMe(18:0/18:0))

PE-NMe(18:0/18:0)
  Mrv1652303302022162D          

 53 52  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
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   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
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   26.2219   11.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3654   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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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112975 (PE-NMe(18:0/18:0))

HMDB0112975
     RDKit          3D
PE-NMe(18:0/18:0)
136135  0  0  0  0  0  0  0  0999 V2000
  -15.2831    2.6381   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6989    1.8612   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0376    2.5606    1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5071    1.8538    2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9898    1.7562    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5253    1.0534    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0373    0.9078    3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4643    0.0963    2.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9850    0.0111    2.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2623   -0.8078    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4171   -0.2433    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4462   -1.3101   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -2.3260   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -2.6189   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8759    0.4025    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7354    0.3858    0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    1.4200    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089    0.9816   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112975 (PE-NMe(18:0/18:0))

PE-NMe(18:0/18:0)
  Mrv1652303302022162D          

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M  END
> <DATABASE_ID>
HMDB0112975

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3,(H,46,47)

> <INCHI_KEY>
YYNNALSPFZYOOO-UHFFFAOYSA-N

> <FORMULA>
C42H84NO8P

> <MOLECULAR_WEIGHT>
762.107

> <EXACT_MASS>
761.593455667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.64857785661371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
12.452872167440564

> <ALOGPS_LOGS>
-7.27

> <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>
214.18250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112975 (PE-NMe(18:0/18:0))

HMDB0112975
     RDKit          3D
PE-NMe(18:0/18:0)
136135  0  0  0  0  0  0  0  0999 V2000
  -15.2831    2.6381   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6989    1.8612   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5071    1.8538    2.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9898    1.7562    2.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5253    1.0534    3.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0373    0.9078    3.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2623   -0.8078    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0112975 (PE-NMe(18:0/18:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE-NMe(18:0/18:0)                                 
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      53.731  16.940   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      53.731  15.500   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      52.398  17.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      51.065  16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      49.732  17.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.399  16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.066  17.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.733  16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.400  17.711   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.067  16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      41.734  17.711   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.401  16.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.068  17.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.735  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.402  17.711   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.069  16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.736  17.711   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.403  16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.070  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   35                                                       
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                                                            
CONECT   35   15   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END
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3D PDB for HMDB0112975 (PE-NMe(18:0/18:0))

COMPND    HMDB0112975
HETATM    1  C1  UNL     1     -15.283   2.638  -1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.699   1.861  -0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.038   2.561   1.167  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.507   1.854   2.379  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.990   1.756   2.326  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.525   1.053   3.570  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.037   0.908   3.642  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.464   0.096   2.496  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.985   0.011   2.700  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.262  -0.808   1.625  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.417  -0.243   0.275  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.879  -0.960  -0.890  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.446  -1.310  -0.987  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.959  -2.326  -0.030  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.471  -2.619  -0.183  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.606  -1.416   0.014  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.783  -0.763   1.370  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.876   0.403   1.516  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.066   1.377   2.271  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.735   0.386   0.751  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.764   1.420   0.780  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.309   0.982  -0.141  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.778  -0.387   0.389  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.476  -0.234   1.607  1.00  0.00           O  
HETATM   25  P1  UNL     1       1.984  -1.754   2.165  1.00  0.00           P  
HETATM   26  O4  UNL     1       1.116  -2.186   3.305  1.00  0.00           O  
HETATM   27  O5  UNL     1       3.598  -1.612   2.639  1.00  0.00           O  
HETATM   28  O6  UNL     1       1.918  -2.892   0.928  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.935  -3.838   1.085  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.006  -4.760  -0.129  1.00  0.00           C  
HETATM   31  N1  UNL     1       0.790  -3.998  -1.335  1.00  0.00           N  
HETATM   32  C24 UNL     1       0.836  -4.770  -2.538  1.00  0.00           C  
HETATM   33  O7  UNL     1       1.427   1.737  -0.332  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.946   2.098  -1.560  1.00  0.00           C  
HETATM   35  O8  UNL     1       1.254   1.646  -2.529  1.00  0.00           O  
HETATM   36  C26 UNL     1       3.155   2.903  -1.746  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.576   3.033  -3.206  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.834   1.673  -3.811  1.00  0.00           C  
HETATM   39  C29 UNL     1       4.935   1.012  -2.965  1.00  0.00           C  
HETATM   40  C30 UNL     1       5.246  -0.354  -3.446  1.00  0.00           C  
HETATM   41  C31 UNL     1       6.265  -1.046  -2.631  1.00  0.00           C  
HETATM   42  C32 UNL     1       7.666  -0.635  -2.578  1.00  0.00           C  
HETATM   43  C33 UNL     1       8.065   0.728  -2.185  1.00  0.00           C  
HETATM   44  C34 UNL     1       9.611   0.884  -2.083  1.00  0.00           C  
HETATM   45  C35 UNL     1      10.198   0.018  -1.037  1.00  0.00           C  
HETATM   46  C36 UNL     1      11.701   0.179  -1.010  1.00  0.00           C  
HETATM   47  C37 UNL     1      12.046   1.613  -0.720  1.00  0.00           C  
HETATM   48  C38 UNL     1      13.548   1.761  -0.682  1.00  0.00           C  
HETATM   49  C39 UNL     1      14.132   0.902   0.393  1.00  0.00           C  
HETATM   50  C40 UNL     1      13.604   1.271   1.758  1.00  0.00           C  
HETATM   51  C41 UNL     1      14.271   0.341   2.765  1.00  0.00           C  
HETATM   52  C42 UNL     1      15.759   0.565   2.675  1.00  0.00           C  
HETATM   53  H1  UNL     1     -16.385   2.551  -1.187  1.00  0.00           H  
HETATM   54  H2  UNL     1     -14.959   2.157  -2.228  1.00  0.00           H  
HETATM   55  H3  UNL     1     -15.000   3.691  -1.289  1.00  0.00           H  
HETATM   56  H4  UNL     1     -15.201   0.871  -0.096  1.00  0.00           H  
HETATM   57  H5  UNL     1     -13.617   1.805  -0.262  1.00  0.00           H  
HETATM   58  H6  UNL     1     -14.572   3.591   1.170  1.00  0.00           H  
HETATM   59  H7  UNL     1     -16.129   2.731   1.289  1.00  0.00           H  
HETATM   60  H8  UNL     1     -14.737   2.420   3.315  1.00  0.00           H  
HETATM   61  H9  UNL     1     -14.983   0.860   2.461  1.00  0.00           H  
HETATM   62  H10 UNL     1     -12.591   2.788   2.266  1.00  0.00           H  
HETATM   63  H11 UNL     1     -12.687   1.208   1.425  1.00  0.00           H  
HETATM   64  H12 UNL     1     -12.974   0.034   3.650  1.00  0.00           H  
HETATM   65  H13 UNL     1     -12.821   1.684   4.455  1.00  0.00           H  
HETATM   66  H14 UNL     1     -10.600   1.939   3.661  1.00  0.00           H  
HETATM   67  H15 UNL     1     -10.791   0.446   4.626  1.00  0.00           H  
HETATM   68  H16 UNL     1     -10.879  -0.916   2.508  1.00  0.00           H  
HETATM   69  H17 UNL     1     -10.760   0.608   1.561  1.00  0.00           H  
HETATM   70  H18 UNL     1      -8.549   1.026   2.687  1.00  0.00           H  
HETATM   71  H19 UNL     1      -8.800  -0.515   3.650  1.00  0.00           H  
HETATM   72  H20 UNL     1      -7.176  -0.624   1.929  1.00  0.00           H  
HETATM   73  H21 UNL     1      -8.464  -1.880   1.734  1.00  0.00           H  
HETATM   74  H22 UNL     1      -7.930   0.801   0.293  1.00  0.00           H  
HETATM   75  H23 UNL     1      -9.508   0.046   0.085  1.00  0.00           H  
HETATM   76  H24 UNL     1      -8.145  -0.333  -1.822  1.00  0.00           H  
HETATM   77  H25 UNL     1      -8.531  -1.894  -1.047  1.00  0.00           H  
HETATM   78  H26 UNL     1      -6.247  -1.643  -2.046  1.00  0.00           H  
HETATM   79  H27 UNL     1      -5.871  -0.333  -0.835  1.00  0.00           H  
HETATM   80  H28 UNL     1      -6.253  -2.235   1.000  1.00  0.00           H  
HETATM   81  H29 UNL     1      -6.457  -3.312  -0.362  1.00  0.00           H  
HETATM   82  H30 UNL     1      -4.258  -3.437   0.531  1.00  0.00           H  
HETATM   83  H31 UNL     1      -4.316  -2.968  -1.224  1.00  0.00           H  
HETATM   84  H32 UNL     1      -3.809  -0.706  -0.810  1.00  0.00           H  
HETATM   85  H33 UNL     1      -2.551  -1.754  -0.156  1.00  0.00           H  
HETATM   86  H34 UNL     1      -3.594  -1.466   2.178  1.00  0.00           H  
HETATM   87  H35 UNL     1      -4.828  -0.370   1.372  1.00  0.00           H  
HETATM   88  H36 UNL     1      -0.387   1.576   1.819  1.00  0.00           H  
HETATM   89  H37 UNL     1      -1.319   2.327   0.428  1.00  0.00           H  
HETATM   90  H38 UNL     1      -0.169   0.704  -1.130  1.00  0.00           H  
HETATM   91  H39 UNL     1      -0.119  -1.011   0.647  1.00  0.00           H  
HETATM   92  H40 UNL     1       1.357  -0.940  -0.346  1.00  0.00           H  
HETATM   93  H41 UNL     1       3.606  -1.396   3.603  1.00  0.00           H  
HETATM   94  H42 UNL     1      -0.040  -3.351   1.095  1.00  0.00           H  
HETATM   95  H43 UNL     1       1.108  -4.393   2.020  1.00  0.00           H  
HETATM   96  H44 UNL     1       1.957  -5.316  -0.183  1.00  0.00           H  
HETATM   97  H45 UNL     1       0.180  -5.498  -0.036  1.00  0.00           H  
HETATM   98  H46 UNL     1      -0.022  -3.350  -1.261  1.00  0.00           H  
HETATM   99  H47 UNL     1       1.888  -4.936  -2.890  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.339  -4.231  -3.396  1.00  0.00           H  
HETATM  101  H49 UNL     1       0.344  -5.752  -2.485  1.00  0.00           H  
HETATM  102  H50 UNL     1       2.860   3.962  -1.462  1.00  0.00           H  
HETATM  103  H51 UNL     1       4.003   2.668  -1.108  1.00  0.00           H  
HETATM  104  H52 UNL     1       4.540   3.576  -3.210  1.00  0.00           H  
HETATM  105  H53 UNL     1       2.784   3.520  -3.785  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.963   1.046  -3.954  1.00  0.00           H  
HETATM  107  H55 UNL     1       4.348   1.852  -4.802  1.00  0.00           H  
HETATM  108  H56 UNL     1       5.777   1.689  -3.047  1.00  0.00           H  
HETATM  109  H57 UNL     1       4.561   0.903  -1.910  1.00  0.00           H  
HETATM  110  H58 UNL     1       4.292  -0.970  -3.347  1.00  0.00           H  
HETATM  111  H59 UNL     1       5.476  -0.380  -4.548  1.00  0.00           H  
HETATM  112  H60 UNL     1       6.187  -2.167  -2.896  1.00  0.00           H  
HETATM  113  H61 UNL     1       5.808  -1.077  -1.562  1.00  0.00           H  
HETATM  114  H62 UNL     1       8.212  -1.383  -1.904  1.00  0.00           H  
HETATM  115  H63 UNL     1       8.120  -0.883  -3.608  1.00  0.00           H  
HETATM  116  H64 UNL     1       7.886   1.409  -3.096  1.00  0.00           H  
HETATM  117  H65 UNL     1       7.663   1.130  -1.268  1.00  0.00           H  
HETATM  118  H66 UNL     1      10.043   0.736  -3.090  1.00  0.00           H  
HETATM  119  H67 UNL     1       9.710   1.976  -1.809  1.00  0.00           H  
HETATM  120  H68 UNL     1       9.823   0.375  -0.035  1.00  0.00           H  
HETATM  121  H69 UNL     1       9.910  -1.050  -1.063  1.00  0.00           H  
HETATM  122  H70 UNL     1      12.160  -0.544  -0.303  1.00  0.00           H  
HETATM  123  H71 UNL     1      12.070  -0.020  -2.050  1.00  0.00           H  
HETATM  124  H72 UNL     1      11.624   2.260  -1.544  1.00  0.00           H  
HETATM  125  H73 UNL     1      11.614   1.954   0.240  1.00  0.00           H  
HETATM  126  H74 UNL     1      13.909   1.429  -1.690  1.00  0.00           H  
HETATM  127  H75 UNL     1      13.844   2.832  -0.558  1.00  0.00           H  
HETATM  128  H76 UNL     1      14.001  -0.176   0.268  1.00  0.00           H  
HETATM  129  H77 UNL     1      15.251   1.055   0.364  1.00  0.00           H  
HETATM  130  H78 UNL     1      13.893   2.334   1.973  1.00  0.00           H  
HETATM  131  H79 UNL     1      12.511   1.227   1.845  1.00  0.00           H  
HETATM  132  H80 UNL     1      13.995  -0.694   2.462  1.00  0.00           H  
HETATM  133  H81 UNL     1      13.881   0.577   3.778  1.00  0.00           H  
HETATM  134  H82 UNL     1      16.170  -0.009   1.814  1.00  0.00           H  
HETATM  135  H83 UNL     1      15.913   1.646   2.485  1.00  0.00           H  
HETATM  136  H84 UNL     1      16.254   0.232   3.611  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   88   89
CONECT   22   23   33   90
CONECT   23   24   91   92
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   93
CONECT   28   29
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98
CONECT   32   99  100  101
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45  118  119
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47   48  124  125
CONECT   48   49  126  127
CONECT   49   50  128  129
CONECT   50   51  130  131
CONECT   51   52  132  133
CONECT   52  134  135  136
END
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SMILES for HMDB0112975 (PE-NMe(18:0/18:0))

[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for HMDB0112975 (PE-NMe(18:0/18:0))

InChI=1S/C42H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3,(H,46,47)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC42H84NO8P
Average Molecular Weight762.107
Monoisotopic Molecular Weight761.593455667
IUPAC Name[2,3-bis(octadecanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name2,3-bis(octadecanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C42H84NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40,43H,4-39H2,1-3H3,(H,46,47)
InChI KeyYYNNALSPFZYOOO-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
logP9.13ALOGPS
logP12.45ChemAxon
logS-7.3ALOGPS
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 Count44ChemAxon
Refractivity214.18 m³·mol⁻¹ChemAxon
Polarizability96.65 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]+288.32331661259
DarkChem[M-H]-273.03631661259
DeepCCS[M+H]+272.41730932474
DeepCCS[M-H]-270.05930932474
DeepCCS[M-2H]-302.94330932474
DeepCCS[M+Na]+278.5130932474
AllCCS[M+H]+291.832859911
AllCCS[M+H-H2O]+291.732859911
AllCCS[M+NH4]+291.832859911
AllCCS[M+Na]+291.832859911
AllCCS[M-H]-281.132859911
AllCCS[M+Na-2H]-286.232859911
AllCCS[M+HCOO]-291.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe(18:0/18:0)[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC4619.6Standard polar33892256
PE-NMe(18:0/18:0)[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC4704.1Standard non polar33892256
PE-NMe(18:0/18:0)[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCC5277.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE-NMe(18:0/18:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5016.6Semi standard non polar33892256
PE-NMe(18:0/18:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5030.3Standard non polar33892256
PE-NMe(18:0/18:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5977.0Standard polar33892256
PE-NMe(18:0/18:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5364.2Semi standard non polar33892256
PE-NMe(18:0/18:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4830.7Standard non polar33892256
PE-NMe(18:0/18:0),1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC6691.6Standard polar33892256
PE-NMe(18:0/18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5303.4Semi standard non polar33892256
PE-NMe(18:0/18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5070.2Standard non polar33892256
PE-NMe(18:0/18:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5953.1Standard polar33892256
PE-NMe(18:0/18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5687.6Semi standard non polar33892256
PE-NMe(18:0/18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4894.0Standard non polar33892256
PE-NMe(18:0/18:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC6603.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PE-NMe(18:0/18:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 10V, Negative-QTOFsplash10-03di-0200000900-55c58d9ee88a8a53f5682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 20V, Negative-QTOFsplash10-0h0r-6961710600-1d0f60c1e70abffd090f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 40V, Negative-QTOFsplash10-0fb9-9620100000-dafc7aa51b1c00281a6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 10V, Positive-QTOFsplash10-03di-4000002900-6412ea4defe0e45e856b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 20V, Positive-QTOFsplash10-0a4i-9200025400-85ec2566d79c52ecb3582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(18:0/18:0) 40V, Positive-QTOFsplash10-0a4i-6921000000-ebb4cb1d4d059ac2f7332021-09-22Wishart 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 Compound9547030
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  8. Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..