Hmdb loader

Showing metabocard for PE-NMe(16:0/16:0) (HMDB0010567)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-24 10:46:40 UTC
Update Date2022-11-30 19:03:54 UTC
HMDB IDHMDB0010567
Secondary Accession Numbers
  • HMDB10567
Metabolite Identification
Common NamePE-NMe(16:0/16:0)
DescriptionPE-NMe(16:0/16:0) 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(16:0/16:0), in particular, consists of two hexadecanoyl 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?1582752845
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010567 (PE-NMe(16:0/16:0))


  Mrv1652303302020072D          

 49 48  0  0  1  0            999 V2000
   19.1937   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2325   -5.6227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.4825   -6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8  4  1  0  0  0  0
  8 11  2  0  0  0  0
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 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
Download

3D MOL for HMDB0010567 (PE-NMe(16:0/16:0))

HMDB0010567
     RDKit          3D
PE-NMe(16:0/16:0)
124123  0  0  0  0  0  0  0  0999 V2000
    9.5091    5.2465    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    5.6290    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    5.9076    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    4.8157    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8036    4.2812   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    3.1793   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    2.0350   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    0.8816   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343    0.3504   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.1260   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2407   -4.7970    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0010567 (PE-NMe(16:0/16:0))


  Mrv1652303302020072D          

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M  END
> <DATABASE_ID>
HMDB0010567

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1

> <INCHI_KEY>
QSBINWBNXWAVAK-PSXMRANNSA-N

> <FORMULA>
C38H76NO8P

> <MOLECULAR_WEIGHT>
705.9857

> <EXACT_MASS>
705.530854925

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.0802406007655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.49

> <JCHEM_LOGP>
10.674597507440563

> <ALOGPS_LOGS>
-7.11

> <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>
195.7785

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010567 (PE-NMe(16:0/16:0))

HMDB0010567
     RDKit          3D
PE-NMe(16:0/16:0)
124123  0  0  0  0  0  0  0  0999 V2000
    9.5091    5.2465    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4514    1.1445   -3.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    0.7314   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -0.4097   -3.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3721   -1.4583   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293   -1.1405   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -2.4103   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840   -2.7706   -2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873   -3.6189   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -4.6944   -1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981   -2.6730    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -4.4144    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -3.7672    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -4.9752    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -1.9009   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   -3.5527   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.4485    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449   -5.0248   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -4.7970    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -7.2835    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -7.4925   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -8.6995    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -8.3255   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -9.6373   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -9.2231    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425  -11.5083    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618  -11.3942    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026  -10.3371    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -0.6891   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -2.2360   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1118   -1.0941    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -0.5007    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.7906    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.5101    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    2.5507    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.9207    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    0.6187    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    2.1721    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    3.4926   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    2.1121   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    2.9480   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    1.2977   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5114    2.2203    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580    3.8651   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2870    1.6141   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472    3.3407   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4710    2.8237   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0121    2.2742   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7551    5.0993   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2794    4.6329    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0422    4.3342   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6036    3.8364    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5195    6.6988   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0716    6.1671    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3210    5.1498    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7491    5.6468   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3417    7.0834    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7950    7.8626    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1037    7.8042    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 48124  1  0
M  END
Download

PDB for HMDB0010567 (PE-NMe(16:0/16:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      35.828  -9.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.034 -10.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.240  -9.460   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      37.622 -10.496   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.446 -10.496   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.634 -12.568   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      35.596 -12.647   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      39.083  -9.677   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      39.913 -11.126   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      40.543  -8.846   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      38.252  -8.228   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      41.971  -9.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.431  -8.875   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      44.881  -9.712   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      46.341  -8.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.107 -10.496   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.440  -9.726   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.774 -10.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.108  -9.726   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.441 -10.496   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.775  -9.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.109 -10.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.442  -9.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.776 -10.496   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.110  -9.726   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.443 -10.496   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.777  -9.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.111 -10.496   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.445  -9.726   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.778 -10.496   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.112  -9.726   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.112  -8.186   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.295 -12.568   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.629 -13.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.962 -12.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.296 -13.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.630 -12.568   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.963 -13.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.297 -12.568   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.631 -13.338   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.965 -12.568   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.298 -13.338   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.632 -12.568   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.966 -13.338   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.299 -12.568   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.633 -13.338   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.967 -12.568   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.300 -13.338   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      31.300 -14.878   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   31                                                       
CONECT    6    2   48                                                       
CONECT    7    2                                                            
CONECT    8    9   10    4   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    6   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END
Download

3D PDB for HMDB0010567 (PE-NMe(16:0/16:0))

COMPND    HMDB0010567
HETATM    1  C1  UNL     1       9.509   5.247   0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.595   5.629   1.274  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.180   5.908   0.962  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.331   4.816   0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.804   4.281  -0.883  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.887   3.179  -1.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.826   2.035  -0.506  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.983   0.882  -1.016  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.534   0.350  -2.323  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.919  -0.126  -2.247  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.284  -1.259  -1.391  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.639  -2.597  -1.787  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.155  -3.655  -0.883  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.849  -3.608   0.554  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.485  -3.869   1.023  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.342  -3.093   0.585  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.989  -2.010   1.130  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.550  -3.507  -0.475  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.410  -2.914  -1.002  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.346  -2.955   0.070  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.235  -4.444   0.483  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.377  -4.584   1.548  1.00  0.00           O  
HETATM   23  P1  UNL     1       0.229  -6.186   2.007  1.00  0.00           P  
HETATM   24  O4  UNL     1       0.723  -6.410   3.406  1.00  0.00           O  
HETATM   25  O5  UNL     1      -1.427  -6.577   1.944  1.00  0.00           O  
HETATM   26  O6  UNL     1       1.056  -7.225   0.959  1.00  0.00           O  
HETATM   27  C20 UNL     1       0.170  -8.070   0.284  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.978  -8.971  -0.630  1.00  0.00           C  
HETATM   29  N1  UNL     1       1.924  -9.785   0.069  1.00  0.00           N  
HETATM   30  C22 UNL     1       1.285 -10.771   0.887  1.00  0.00           C  
HETATM   31  O7  UNL     1       0.106  -2.466  -0.293  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.695  -1.549   0.340  1.00  0.00           C  
HETATM   33  O8  UNL     1      -0.275  -1.049   1.401  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.993  -1.245  -0.301  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.954  -0.494   0.523  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.512   0.868   0.927  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.611   1.528   1.792  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.899   1.584   1.002  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.797   2.400  -0.253  1.00  0.00           C  
HETATM   40  C30 UNL     1      -6.033   2.351  -1.088  1.00  0.00           C  
HETATM   41  C31 UNL     1      -7.283   2.809  -0.390  1.00  0.00           C  
HETATM   42  C32 UNL     1      -8.398   2.639  -1.419  1.00  0.00           C  
HETATM   43  C33 UNL     1      -9.752   2.979  -0.952  1.00  0.00           C  
HETATM   44  C34 UNL     1      -9.901   4.405  -0.514  1.00  0.00           C  
HETATM   45  C35 UNL     1     -11.355   4.557  -0.089  1.00  0.00           C  
HETATM   46  C36 UNL     1     -11.692   5.953   0.374  1.00  0.00           C  
HETATM   47  C37 UNL     1     -13.170   5.918   0.752  1.00  0.00           C  
HETATM   48  C38 UNL     1     -13.616   7.270   1.231  1.00  0.00           C  
HETATM   49  H1  UNL     1       9.856   4.185   0.246  1.00  0.00           H  
HETATM   50  H2  UNL     1      10.482   5.827   0.343  1.00  0.00           H  
HETATM   51  H3  UNL     1       9.216   5.559  -0.842  1.00  0.00           H  
HETATM   52  H4  UNL     1       9.003   6.580   1.752  1.00  0.00           H  
HETATM   53  H5  UNL     1       8.704   4.816   2.066  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.706   6.365   1.867  1.00  0.00           H  
HETATM   55  H7  UNL     1       7.197   6.773   0.208  1.00  0.00           H  
HETATM   56  H8  UNL     1       5.249   5.118   0.348  1.00  0.00           H  
HETATM   57  H9  UNL     1       6.315   4.005   1.215  1.00  0.00           H  
HETATM   58  H10 UNL     1       7.026   5.040  -1.630  1.00  0.00           H  
HETATM   59  H11 UNL     1       7.780   3.737  -0.671  1.00  0.00           H  
HETATM   60  H12 UNL     1       6.371   2.869  -2.407  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.904   3.612  -1.707  1.00  0.00           H  
HETATM   62  H14 UNL     1       5.349   2.384   0.434  1.00  0.00           H  
HETATM   63  H15 UNL     1       6.851   1.732  -0.235  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.884   0.148  -0.227  1.00  0.00           H  
HETATM   65  H17 UNL     1       3.983   1.296  -1.239  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.878  -0.480  -2.637  1.00  0.00           H  
HETATM   67  H19 UNL     1       5.451   1.145  -3.083  1.00  0.00           H  
HETATM   68  H20 UNL     1       7.644   0.731  -2.046  1.00  0.00           H  
HETATM   69  H21 UNL     1       7.221  -0.410  -3.308  1.00  0.00           H  
HETATM   70  H22 UNL     1       8.372  -1.458  -1.422  1.00  0.00           H  
HETATM   71  H23 UNL     1       7.029  -1.140  -0.316  1.00  0.00           H  
HETATM   72  H24 UNL     1       5.572  -2.410  -1.798  1.00  0.00           H  
HETATM   73  H25 UNL     1       6.984  -2.771  -2.834  1.00  0.00           H  
HETATM   74  H26 UNL     1       8.287  -3.619  -0.978  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.934  -4.694  -1.298  1.00  0.00           H  
HETATM   76  H28 UNL     1       7.298  -2.673   0.994  1.00  0.00           H  
HETATM   77  H29 UNL     1       7.506  -4.414   1.037  1.00  0.00           H  
HETATM   78  H30 UNL     1       5.517  -3.767   2.165  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.205  -4.975   0.926  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.589  -1.901  -1.393  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.105  -3.553  -1.885  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.718  -2.448   0.972  1.00  0.00           H  
HETATM   83  H35 UNL     1       0.945  -5.025  -0.414  1.00  0.00           H  
HETATM   84  H36 UNL     1       2.241  -4.797   0.793  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.638  -7.284   2.592  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.539  -7.492  -0.345  1.00  0.00           H  
HETATM   87  H39 UNL     1      -0.408  -8.699   0.983  1.00  0.00           H  
HETATM   88  H40 UNL     1       1.534  -8.325  -1.376  1.00  0.00           H  
HETATM   89  H41 UNL     1       0.301  -9.637  -1.215  1.00  0.00           H  
HETATM   90  H42 UNL     1       2.598  -9.223   0.607  1.00  0.00           H  
HETATM   91  H43 UNL     1       0.743 -11.508   0.234  1.00  0.00           H  
HETATM   92  H44 UNL     1       2.062 -11.394   1.395  1.00  0.00           H  
HETATM   93  H45 UNL     1       0.603 -10.337   1.660  1.00  0.00           H  
HETATM   94  H46 UNL     1      -1.739  -0.689  -1.260  1.00  0.00           H  
HETATM   95  H47 UNL     1      -2.439  -2.236  -0.618  1.00  0.00           H  
HETATM   96  H48 UNL     1      -3.112  -1.094   1.477  1.00  0.00           H  
HETATM   97  H49 UNL     1      -3.972  -0.501   0.059  1.00  0.00           H  
HETATM   98  H50 UNL     1      -1.648   0.791   1.612  1.00  0.00           H  
HETATM   99  H51 UNL     1      -2.215   1.510   0.087  1.00  0.00           H  
HETATM  100  H52 UNL     1      -3.277   2.551   1.997  1.00  0.00           H  
HETATM  101  H53 UNL     1      -3.759   0.921   2.681  1.00  0.00           H  
HETATM  102  H54 UNL     1      -5.401   0.619   0.875  1.00  0.00           H  
HETATM  103  H55 UNL     1      -5.607   2.172   1.672  1.00  0.00           H  
HETATM  104  H56 UNL     1      -4.631   3.493  -0.006  1.00  0.00           H  
HETATM  105  H57 UNL     1      -3.945   2.112  -0.905  1.00  0.00           H  
HETATM  106  H58 UNL     1      -5.834   2.948  -2.005  1.00  0.00           H  
HETATM  107  H59 UNL     1      -6.221   1.298  -1.403  1.00  0.00           H  
HETATM  108  H60 UNL     1      -7.511   2.220   0.509  1.00  0.00           H  
HETATM  109  H61 UNL     1      -7.158   3.865  -0.075  1.00  0.00           H  
HETATM  110  H62 UNL     1      -8.287   1.614  -1.811  1.00  0.00           H  
HETATM  111  H63 UNL     1      -8.147   3.341  -2.270  1.00  0.00           H  
HETATM  112  H64 UNL     1     -10.471   2.824  -1.794  1.00  0.00           H  
HETATM  113  H65 UNL     1     -10.012   2.274  -0.114  1.00  0.00           H  
HETATM  114  H66 UNL     1      -9.755   5.099  -1.352  1.00  0.00           H  
HETATM  115  H67 UNL     1      -9.279   4.633   0.366  1.00  0.00           H  
HETATM  116  H68 UNL     1     -12.042   4.334  -0.943  1.00  0.00           H  
HETATM  117  H69 UNL     1     -11.604   3.836   0.713  1.00  0.00           H  
HETATM  118  H70 UNL     1     -11.520   6.699  -0.423  1.00  0.00           H  
HETATM  119  H71 UNL     1     -11.072   6.167   1.252  1.00  0.00           H  
HETATM  120  H72 UNL     1     -13.321   5.150   1.528  1.00  0.00           H  
HETATM  121  H73 UNL     1     -13.749   5.647  -0.169  1.00  0.00           H  
HETATM  122  H74 UNL     1     -14.342   7.083   2.068  1.00  0.00           H  
HETATM  123  H75 UNL     1     -12.795   7.863   1.668  1.00  0.00           H  
HETATM  124  H76 UNL     1     -14.104   7.804   0.384  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   80   81
CONECT   20   21   31   82
CONECT   21   22   83   84
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   85
CONECT   26   27
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90
CONECT   30   91   92   93
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48  122  123  124
END
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SMILES for HMDB0010567 (PE-NMe(16:0/16:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
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INCHI for HMDB0010567 (PE-NMe(16:0/16:0))

InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-Monomethyl dipalmitoylphosphatidylethanolamineMeSH, HMDB
DP(Me)peMeSH, HMDB
Chemical FormulaC38H76NO8P
Average Molecular Weight705.9857
Monoisotopic Molecular Weight705.530854925
IUPAC Name[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(methylamino)ethoxy]phosphinic acid
Traditional Name(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(methylamino)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1
InChI KeyQSBINWBNXWAVAK-PSXMRANNSA-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.5e-05 g/LALOGPS
logP8.49ALOGPS
logP10.67ChemAxon
logS-7.1ALOGPS
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 Count40ChemAxon
Refractivity195.78 m³·mol⁻¹ChemAxon
Polarizability87.08 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]+273.42631661259
DarkChem[M-H]-263.38231661259
DeepCCS[M+H]+261.13430932474
DeepCCS[M-H]-258.77630932474
DeepCCS[M-2H]-291.66230932474
DeepCCS[M+Na]+267.22730932474
AllCCS[M+H]+279.932859911
AllCCS[M+H-H2O]+279.732859911
AllCCS[M+NH4]+280.032859911
AllCCS[M+Na]+280.132859911
AllCCS[M-H]-268.532859911
AllCCS[M+Na-2H]-273.432859911
AllCCS[M+HCOO]-279.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.64 minutes32390414
Predicted by Siyang on May 30, 202226.333 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.0 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid88.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4513.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid328.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid181.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid913.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1375.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1144.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)530.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2808.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid978.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2581.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1062.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid638.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA366.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE-NMe(16:0/16:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC4385.3Standard polar33892256
PE-NMe(16:0/16:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC4264.9Standard non polar33892256
PE-NMe(16:0/16:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC4872.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE-NMe(16:0/16:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4711.3Semi standard non polar33892256
PE-NMe(16:0/16:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4740.0Standard non polar33892256
PE-NMe(16:0/16:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC5671.5Standard polar33892256
PE-NMe(16:0/16:0),1TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC5004.1Semi standard non polar33892256
PE-NMe(16:0/16:0),1TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4558.2Standard non polar33892256
PE-NMe(16:0/16:0),1TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC6427.0Standard polar33892256
PE-NMe(16:0/16:0),2TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4984.0Semi standard non polar33892256
PE-NMe(16:0/16:0),2TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC4532.0Standard non polar33892256
PE-NMe(16:0/16:0),2TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC5404.7Standard polar33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC4989.8Semi standard non polar33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC4789.3Standard non polar33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC5646.7Standard polar33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC5268.2Semi standard non polar33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC4623.6Standard non polar33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC6335.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 19V, positive-QTOFsplash10-0a4i-0000000900-74c2a17ee8a050244ddc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 29V, positive-QTOFsplash10-0pcr-0900040800-bb740f8bad5a5460c3f32020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 39V, positive-QTOFsplash10-001i-0900020000-49fdf2cdcd5934eecb862020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 49V, positive-QTOFsplash10-001i-0900010000-ce07173cbdabd0e61e552020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 59V, positive-QTOFsplash10-001i-1900000000-20558dd32e91592401952020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 69V, positive-QTOFsplash10-001i-2900000000-bffb08a2a4b82beaf9fa2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 79V, positive-QTOFsplash10-001i-4900000000-3c72adb95f307ff4be812020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 88V, positive-QTOFsplash10-001i-5900000000-cd5c9357aa87d362401d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 98V, positive-QTOFsplash10-001r-6900000000-ee4e2718fe9bacbf04722020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 118V, positive-QTOFsplash10-0080-9800000000-5a547a7b9809b548df522020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 148V, positive-QTOFsplash10-00dr-9500000000-8506b810ea7e725831672020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 179V, positive-QTOFsplash10-00ds-9300000000-25c7b2e63cfd7905315c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 218V, positive-QTOFsplash10-006t-9100000000-ae107bb2588527e601432020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 258V, positive-QTOFsplash10-0002-9000000000-840e349154b0295fc31a2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 318V, positive-QTOFsplash10-0002-9000000000-2feda801a4c3a24157082020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOFsplash10-0udi-0000090000-6930912891e0cd057b6f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOFsplash10-000i-0090000000-65ff9dc5edb4eeddcda12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOFsplash10-0udi-0003900000-178054f64762dc8354cc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOFsplash10-004i-0009000000-6f902c70c19ad125df4b2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 10V, Negative-QTOFsplash10-0udi-0200002900-adf715e3083e3f27c0c72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 20V, Negative-QTOFsplash10-0udi-6971611400-26749e0749105a9236c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 40V, Negative-QTOFsplash10-0fb9-9630000000-5955ed9f8814d401e6672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 10V, Positive-QTOFsplash10-0a4i-3100022900-9369004f3acb044a439a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 20V, Positive-QTOFsplash10-0a4i-9200053000-e40d1ce4f547db7c4c4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 40V, Positive-QTOFsplash10-0a4i-6920000000-4ddeb632bd677fafbe4f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB027717
KNApSAcK IDNot Available
Chemspider ID7825981
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547031
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..