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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-24 10:46:40 UTC

Update Date

2022-11-30 19:03:54 UTC

HMDB ID

HMDB0010567

Secondary Accession Numbers

HMDB10567

Metabolite Identification

Common Name

PE-NMe(16:0/16:0)

Description

PE-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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
   17.2713   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1549   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3101   -5.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4825   -6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0693   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9371   -5.1839    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195   -4.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921   -4.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4842   -5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2666   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0433   -5.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8255   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1654   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7377   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4522   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1667   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8811   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5956   -4.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1944   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3378   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4812   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1957   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9101   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6246   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3391   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0535   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7680   -7.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

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
    7.2839   -1.2587   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -2.5975   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -3.6550   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -3.6085    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -3.8687    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -3.0925    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -2.0096    1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -3.5074   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -2.9138   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.9550    0.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2349   -4.4440    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -4.5841    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -6.1864    2.0070 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7231   -6.4099    3.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -6.5765    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -7.2248    0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -8.0696    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -8.9711   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -9.7853    0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848  -10.7706    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.4662   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.5486    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.0490    1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.2453   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -0.4940    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.8680    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    1.5276    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.5842    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    2.4004   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    2.3506   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    2.8088   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982    2.6392   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7523    2.9795   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010    4.4049   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3553    4.5568   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6920    5.9532    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1697    5.9178    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165    7.2700    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    4.1849    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818    5.8270    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2163    5.5588   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030    6.5802    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038    4.8161    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    6.3648    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    6.7731    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    5.1177    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    4.0054    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    5.0397   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    3.7367   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.8689   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    3.6118   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.3836    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    1.7324   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.1484   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2963   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.4805   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END


  Mrv1652303302020072D          

 49 48  0  0  1  0            999 V2000
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   21.3822   -5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7195   -4.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921   -4.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4842   -5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2666   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0433   -5.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8255   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1654   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8799   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088   -5.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233   -5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7680   -7.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
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 31  5  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48  6  1  0  0  0  0
 48 49  2  0  0  0  0
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

$$$$

HMDB0010567
     RDKit          3D
PE-NMe(16:0/16:0)
124123  0  0  0  0  0  0  0  0999 V2000
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    9.8564    4.1849    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 23 25  1  0
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 29 30  1  0
 20 31  1  0
 31 32  1  0
 32 33  2  0
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 48124  1  0
M  END

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

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

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
    7.2839   -1.2587   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -2.5975   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -3.6550   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485   -3.6085    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -3.8687    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -3.0925    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -2.0096    1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -3.5074   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -2.9138   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -2.9550    0.0705 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2349   -4.4440    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -4.5841    1.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -6.1864    2.0070 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7231   -6.4099    3.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -6.5765    1.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -7.2248    0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -8.0696    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -8.9711   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -9.7853    0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848  -10.7706    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.4662   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -1.5486    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.0490    1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -1.2453   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -0.4940    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.8680    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    1.5276    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993    1.5842    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    2.4004   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0333    2.3506   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2831    2.8088   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982    2.6392   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7523    2.9795   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9010    4.4049   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3553    4.5568   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6920    5.9532    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1697    5.9178    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165    7.2700    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    4.1849    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4818    5.8270    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2163    5.5588   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030    6.5802    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038    4.8161    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063    6.3648    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967    6.7731    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    5.1177    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3149    4.0054    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    5.0397   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    3.7367   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.8689   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    3.6118   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.3836    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    1.7324   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.1484   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2963   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.4805   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 20 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
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  7 62  1  0
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  9 67  1  0
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 20 82  1  1
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 30 92  1  0
 30 93  1  0
 34 94  1  0
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 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 45116  1  0
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 46118  1  0
 46119  1  0
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 47121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Monomethyl dipalmitoylphosphatidylethanolamine	MeSH, HMDB
DP(Me)pe	MeSH, HMDB

Chemical Formula

C₃₈H₇₆NO₈P

Average Molecular Weight

705.9857

Monoisotopic Molecular Weight

705.530854925

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 Number

Not 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 Key

QSBINWBNXWAVAK-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Monomethylphosphatidylethanolamines

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 Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoethanolamines (LMGP02010337 )

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0010567)

Disposition

Biological location

Brain (HMDB: HMDB0010567)
Cell membrane (HMDB: HMDB0010567)
Intracellular membrane (HMDB: HMDB0010567)
Nervous system (HMDB: HMDB0010567)

Biofluid or Excreta

Blood (HMDB: HMDB0010567)

Tissue substructure

All tissues (HMDB: HMDB0010567)

Cellular substructure

Extracellular (HMDB: HMDB0010567)
Membrane (HMDB: HMDB0010567)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0010567)

Source

Endogenous

Endogenous (HMDB: HMDB0010567)

Animal

Animal (HMDB: HMDB0010567)

Exogenous

Food

Food (HMDB: HMDB0010567)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Fruit

Tropical fruit

Berry

Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)

Other fruit

Jujube (FooDB: FOOD00388)
Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)

Citrus

Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)

Drupe

Common chokecherry (FooDB: FOOD00562)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)

Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)

Other vegetable

Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)
Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)

Tuber

Leaf vegetable

Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)

Cabbage

Onion-family vegetable

Shoot vegetable

Stalk vegetable

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Nut

European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)

Pulse

Bean

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pea

Green lentil (FooDB: FOOD00970)

Lentil

Lentils (FooDB: FOOD00098)

Cereal and cereal product

Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)
Pasta (FooDB: FOOD00273)

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Dough

Sourdough (FooDB: FOOD00275)

Gourd

Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)

Soy

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Soy bean (FooDB: FOOD00085)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Process

Role

Biological role

Energy source (HMDB: HMDB0010567)

Industrial application

Food and nutrition

Food additive

Nutritional supplement

Nutritional supplement (HMDB: HMDB0010567)

Food additive (HMDB: HMDB0010567)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010567)

Emulsifier (HMDB: HMDB0010567)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.5e-05 g/L	ALOGPS
logP	8.49	ALOGPS
logP	10.67	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.39 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	195.78 m³·mol⁻¹	ChemAxon
Polarizability	87.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	273.426	31661259
DarkChem	[M-H]-	263.382	31661259
DeepCCS	[M+H]+	261.134	30932474
DeepCCS	[M-H]-	258.776	30932474
DeepCCS	[M-2H]-	291.662	30932474
DeepCCS	[M+Na]+	267.227	30932474
AllCCS	[M+H]+	279.9	32859911
AllCCS	[M+H-H2O]+	279.7	32859911
AllCCS	[M+NH4]+	280.0	32859911
AllCCS	[M+Na]+	280.1	32859911
AllCCS	[M-H]-	268.5	32859911
AllCCS	[M+Na-2H]-	273.4	32859911
AllCCS	[M+HCOO]-	279.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(16:0/16:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC	4385.3	Standard polar	33892256
PE-NMe(16:0/16:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC	4264.9	Standard non polar	33892256
PE-NMe(16:0/16:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCCCCCCCC	4872.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PE-NMe(16:0/16:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4711.3	Semi standard non polar	33892256
PE-NMe(16:0/16:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4740.0	Standard non polar	33892256
PE-NMe(16:0/16:0),1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5671.5	Standard polar	33892256
PE-NMe(16:0/16:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5004.1	Semi standard non polar	33892256
PE-NMe(16:0/16:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4558.2	Standard non polar	33892256
PE-NMe(16:0/16:0),1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6427.0	Standard polar	33892256
PE-NMe(16:0/16:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4984.0	Semi standard non polar	33892256
PE-NMe(16:0/16:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4532.0	Standard non polar	33892256
PE-NMe(16:0/16:0),2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN(C)[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5404.7	Standard polar	33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4989.8	Semi standard non polar	33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4789.3	Standard non polar	33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCNC)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5646.7	Standard polar	33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5268.2	Semi standard non polar	33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4623.6	Standard non polar	33892256
PE-NMe(16:0/16:0),1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6335.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 19V, positive-QTOF	splash10-0a4i-0000000900-74c2a17ee8a050244ddc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 29V, positive-QTOF	splash10-0pcr-0900040800-bb740f8bad5a5460c3f3	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 39V, positive-QTOF	splash10-001i-0900020000-49fdf2cdcd5934eecb86	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 49V, positive-QTOF	splash10-001i-0900010000-ce07173cbdabd0e61e55	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 59V, positive-QTOF	splash10-001i-1900000000-20558dd32e9159240195	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 69V, positive-QTOF	splash10-001i-2900000000-bffb08a2a4b82beaf9fa	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 79V, positive-QTOF	splash10-001i-4900000000-3c72adb95f307ff4be81	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 88V, positive-QTOF	splash10-001i-5900000000-cd5c9357aa87d362401d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 98V, positive-QTOF	splash10-001r-6900000000-ee4e2718fe9bacbf0472	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 118V, positive-QTOF	splash10-0080-9800000000-5a547a7b9809b548df52	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 148V, positive-QTOF	splash10-00dr-9500000000-8506b810ea7e72583167	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 179V, positive-QTOF	splash10-00ds-9300000000-25c7b2e63cfd7905315c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 218V, positive-QTOF	splash10-006t-9100000000-ae107bb2588527e60143	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 258V, positive-QTOF	splash10-0002-9000000000-840e349154b0295fc31a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) Orbitrap 318V, positive-QTOF	splash10-0002-9000000000-2feda801a4c3a2415708	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOF	splash10-0udi-0000090000-6930912891e0cd057b6f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOF	splash10-000i-0090000000-65ff9dc5edb4eeddcda1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOF	splash10-0udi-0003900000-178054f64762dc8354cc	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - PE-NMe(16:0/16:0) n/a 49V, positive-QTOF	splash10-004i-0009000000-6f902c70c19ad125df4b	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 10V, Negative-QTOF	splash10-0udi-0200002900-adf715e3083e3f27c0c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 20V, Negative-QTOF	splash10-0udi-6971611400-26749e0749105a9236c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 40V, Negative-QTOF	splash10-0fb9-9630000000-5955ed9f8814d401e667	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 10V, Positive-QTOF	splash10-0a4i-3100022900-9369004f3acb044a439a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 20V, Positive-QTOF	splash10-0a4i-9200053000-e40d1ce4f547db7c4c4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PE-NMe(16:0/16:0) 40V, Positive-QTOF	splash10-0a4i-6920000000-4ddeb632bd677fafbe4f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027717

KNApSAcK ID

Not Available

Chemspider ID

7825981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547031

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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..

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra